N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

C27H26FN5O2S — CID 71657122

IUPACN-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
InChIInChI=1S/C27H26FN5O2S/c1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34)
InChIKeyXBIBNQLAEQMOEI-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.71
Rot. Bonds5

About N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (PubChem CID 71657122) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
PubChem CID71657122
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC NameN-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
InChIInChI=1S/C27H26FN5O2S/c1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34)
InChIKeyXBIBNQLAEQMOEI-UHFFFAOYSA-N
XLogP4.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The IUPAC name of N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (CID 71657122) is N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.
What is the InChIKey of N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The InChIKey is XBIBNQLAEQMOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34).
What are the key properties of N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide has a molecular weight of 503.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is sourced from PubChem (CID 71657122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).