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

C27H38N4O3S — CID 138670700

IUPAC2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OC5CCOC5)nc4CC3)CC2)s1
InChIInChI=1S/C27H38N4O3S/c1-19-28-17-24(35-19)16-26(32)29-22-5-2-20(3-6-22)8-12-31-13-9-21-4-7-27(30-25(21)10-14-31)34-23-11-15-33-18-23/h4,7,17,20,22-23H,2-3,5-6,8-16,18H2,1H3,(H,29,32)
InChIKeyMIJHJWKBEULNEE-UHFFFAOYSA-N
MW498.69 g/mol
LogP3.72
Rot. Bonds8

About 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 138670700) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID138670700
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OC5CCOC5)nc4CC3)CC2)s1
InChIInChI=1S/C27H38N4O3S/c1-19-28-17-24(35-19)16-26(32)29-22-5-2-20(3-6-22)8-12-31-13-9-21-4-7-27(30-25(21)10-14-31)34-23-11-15-33-18-23/h4,7,17,20,22-23H,2-3,5-6,8-16,18H2,1H3,(H,29,32)
InChIKeyMIJHJWKBEULNEE-UHFFFAOYSA-N
XLogP3.72
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 138670700) is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OC5CCOC5)nc4CC3)CC2)s1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is MIJHJWKBEULNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-19-28-17-24(35-19)16-26(32)29-22-5-2-20(3-6-22)8-12-31-13-9-21-4-7-27(30-25(21)10-14-31)34-23-11-15-33-18-23/h4,7,17,20,22-23H,2-3,5-6,8-16,18H2,1H3,(H,29,32).
What are the key properties of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 498.69 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(oxolan-3-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 138670700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).