1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one

C97H113N15O12S — CID 161453337

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one
SMILESCOc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4cc(OC)ccc4C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3Cc4ccc(OC)cc4C3)n2)cc1
InChIInChI=1S/C26H30N4O4.C25H29N3O3.C24H27N3O3.C22H27N5O2S/c1-18(2)24-15-23(19-8-10-21(33-3)11-9-19)27-30(24)17-25(31)28-12-13-29(26(32)16-28)20-6-5-7-22(14-20)34-4;1-17(2)24-14-23(18-5-8-21(30-3)9-6-18)26-28(24)16-25(29)27-12-11-19-13-22(31-4)10-7-20(19)15-27;1-16(2)23-12-22(17-5-8-20(29-3)9-6-17)25-27(23)15-24(28)26-13-18-7-10-21(30-4)11-19(18)14-26;1-14(2)19-12-18(15-4-6-16(29-3)7-5-15)25-27(19)13-21(28)26-10-8-17-20(9-11-26)30-22(23)24-17/h5-11,14-15,18H,12-13,16-17H2,1-4H3;5-10,13-14,17H,11-12,15-16H2,1-4H3;5-12,16H,13-15H2,1-4H3;4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyWAUZNDVCNMTIEK-UHFFFAOYSA-N
MW1713.13 g/mol
LogP15.42
Rot. Bonds24

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one (PubChem CID 161453337) has the molecular formula C97H113N15O12S and a molecular weight of 1713.13 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one
PubChem CID161453337
Molecular FormulaC97H113N15O12S
Molecular Weight1713.13 g/mol
Exact Mass1711.84
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one
SMILESCOc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4cc(OC)ccc4C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3Cc4ccc(OC)cc4C3)n2)cc1
InChIInChI=1S/C26H30N4O4.C25H29N3O3.C24H27N3O3.C22H27N5O2S/c1-18(2)24-15-23(19-8-10-21(33-3)11-9-19)27-30(24)17-25(31)28-12-13-29(26(32)16-28)20-6-5-7-22(14-20)34-4;1-17(2)24-14-23(18-5-8-21(30-3)9-6-18)26-28(24)16-25(29)27-12-11-19-13-22(31-4)10-7-20(19)15-27;1-16(2)23-12-22(17-5-8-20(29-3)9-6-17)25-27(23)15-24(28)26-13-18-7-10-21(30-4)11-19(18)14-26;1-14(2)19-12-18(15-4-6-16(29-3)7-5-15)25-27(19)13-21(28)26-10-8-17-20(9-11-26)30-22(23)24-17/h5-11,14-15,18H,12-13,16-17H2,1-4H3;5-10,13-14,17H,11-12,15-16H2,1-4H3;5-12,16H,13-15H2,1-4H3;4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyWAUZNDVCNMTIEK-UHFFFAOYSA-N
XLogP15.42
TPSA276.35 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.13
LogP ≤ 515.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one 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-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one (CID 161453337) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one is COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4cc(OC)ccc4C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3Cc4ccc(OC)cc4C3)n2)cc1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one?
The InChIKey is WAUZNDVCNMTIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C25H29N3O3.C24H27N3O3.C22H27N5O2S/c1-18(2)24-15-23(19-8-10-21(33-3)11-9-19)27-30(24)17-25(31)28-12-13-29(26(32)16-28)20-6-5-7-22(14-20)34-4;1-17(2)24-14-23(18-5-8-21(30-3)9-6-18)26-28(24)16-25(29)27-12-11-19-13-22(31-4)10-7-20(19)15-27;1-16(2)23-12-22(17-5-8-20(29-3)9-6-17)25-27(23)15-24(28)26-13-18-7-10-21(30-4)11-19(18)14-26;1-14(2)19-12-18(15-4-6-16(29-3)7-5-15)25-27(19)13-21(28)26-10-8-17-20(9-11-26)30-22(23)24-17/h5-11,14-15,18H,12-13,16-17H2,1-4H3;5-10,13-14,17H,11-12,15-16H2,1-4H3;5-12,16H,13-15H2,1-4H3;4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one has a molecular weight of 1713.13 g/mol, XLogP of 15.42, 24 rotatable bonds, 1 hydrogen bond donors, and 23 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-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(3-methoxyphenyl)-4-[2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 161453337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).