2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C26H35F3N4OS — CID 138671105

IUPAC2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)16-25(34)32-21-5-2-19(3-6-21)9-13-33-14-10-20-4-7-22(8-12-26(27,28)29)31-24(20)11-15-33/h4,7,17,19,21H,2-3,5-6,8-16H2,1H3,(H,32,34)
InChIKeyDEJLBFQQDJSQMU-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.05
Rot. Bonds8

About 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 138671105) has the molecular formula C26H35F3N4OS and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID138671105
Molecular FormulaC26H35F3N4OS
Molecular Weight508.65 g/mol
Exact Mass508.25
IUPAC Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)16-25(34)32-21-5-2-19(3-6-21)9-13-33-14-10-20-4-7-22(8-12-26(27,28)29)31-24(20)11-15-33/h4,7,17,19,21H,2-3,5-6,8-16H2,1H3,(H,32,34)
InChIKeyDEJLBFQQDJSQMU-UHFFFAOYSA-N
XLogP5.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 138671105) is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)s1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is DEJLBFQQDJSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)16-25(34)32-21-5-2-19(3-6-21)9-13-33-14-10-20-4-7-22(8-12-26(27,28)29)31-24(20)11-15-33/h4,7,17,19,21H,2-3,5-6,8-16H2,1H3,(H,32,34).
What are the key properties of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 508.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 138671105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).