1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C99H118F2N18O9S3 — CID 159948199

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCOc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)ccc1F.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)c1.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)c1.Cc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F
InChIInChI=1S/C29H34N4O4.C25H31N5O2S.C23H27FN4O2S.C22H26FN5OS/c1-36-24-12-6-10-22(16-24)26-18-27(21-8-4-3-5-9-21)33(30-26)20-28(34)31-14-15-32(29(35)19-31)23-11-7-13-25(17-23)37-2;1-32-19-9-5-8-18(14-19)21-15-22(17-6-3-2-4-7-17)30(28-21)16-24(31)29-12-10-20-23(11-13-29)33-25(26)27-20;1-14(2)20-12-19(16-5-6-17(24)21(11-16)30-4)26-28(20)13-23(29)27-9-7-18-22(8-10-27)31-15(3)25-18;1-13(2)19-11-18(15-4-5-16(23)14(3)10-15)26-28(19)12-21(29)27-8-6-17-20(7-9-27)30-22(24)25-17/h6-7,10-13,16-18,21H,3-5,8-9,14-15,19-20H2,1-2H3;5,8-9,14-15,17H,2-4,6-7,10-13,16H2,1H3,(H2,26,27);5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25)
InChIKeyOBTKOIBDDCDFNS-UHFFFAOYSA-N
MW1838.35 g/mol
LogP16.76
Rot. Bonds21

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 159948199) has the molecular formula C99H118F2N18O9S3 and a molecular weight of 1838.35 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID159948199
Molecular FormulaC99H118F2N18O9S3
Molecular Weight1838.35 g/mol
Exact Mass1836.85
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCOc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)ccc1F.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)c1.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)c1.Cc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F
InChIInChI=1S/C29H34N4O4.C25H31N5O2S.C23H27FN4O2S.C22H26FN5OS/c1-36-24-12-6-10-22(16-24)26-18-27(21-8-4-3-5-9-21)33(30-26)20-28(34)31-14-15-32(29(35)19-31)23-11-7-13-25(17-23)37-2;1-32-19-9-5-8-18(14-19)21-15-22(17-6-3-2-4-7-17)30(28-21)16-24(31)29-12-10-20-23(11-13-29)33-25(26)27-20;1-14(2)20-12-19(16-5-6-17(24)21(11-16)30-4)26-28(20)13-23(29)27-9-7-18-22(8-10-27)31-15(3)25-18;1-13(2)19-11-18(15-4-5-16(23)14(3)10-15)26-28(19)12-21(29)27-8-6-17-20(7-9-27)30-22(24)25-17/h6-7,10-13,16-18,21H,3-5,8-9,14-15,19-20H2,1-2H3;5,8-9,14-15,17H,2-4,6-7,10-13,16H2,1H3,(H2,26,27);5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25)
InChIKeyOBTKOIBDDCDFNS-UHFFFAOYSA-N
XLogP16.76
TPSA300.46 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.35
LogP ≤ 516.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 159948199) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)ccc1F.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)c1.COc1cccc(-c2cc(C3CCCCC3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)c1.Cc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is OBTKOIBDDCDFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4.C25H31N5O2S.C23H27FN4O2S.C22H26FN5OS/c1-36-24-12-6-10-22(16-24)26-18-27(21-8-4-3-5-9-21)33(30-26)20-28(34)31-14-15-32(29(35)19-31)23-11-7-13-25(17-23)37-2;1-32-19-9-5-8-18(14-19)21-15-22(17-6-3-2-4-7-17)30(28-21)16-24(31)29-12-10-20-23(11-13-29)33-25(26)27-20;1-14(2)20-12-19(16-5-6-17(24)21(11-16)30-4)26-28(20)13-23(29)27-9-7-18-22(8-10-27)31-15(3)25-18;1-13(2)19-11-18(15-4-5-16(23)14(3)10-15)26-28(19)12-21(29)27-8-6-17-20(7-9-27)30-22(24)25-17/h6-7,10-13,16-18,21H,3-5,8-9,14-15,19-20H2,1-2H3;5,8-9,14-15,17H,2-4,6-7,10-13,16H2,1H3,(H2,26,27);5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1838.35 g/mol, XLogP of 16.76, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;4-[2-[5-cyclohexyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 159948199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).