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

C27H40N4O3S — CID 138670386

IUPACN-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCOC(C)COc1ccc2c(n1)CCN(CCC1CCC(NC(=O)Cc3cnc(C)s3)CC1)CC2
InChIInChI=1S/C27H40N4O3S/c1-19(33-3)18-34-27-9-6-22-11-14-31(15-12-25(22)30-27)13-10-21-4-7-23(8-5-21)29-26(32)16-24-17-28-20(2)35-24/h6,9,17,19,21,23H,4-5,7-8,10-16,18H2,1-3H3,(H,29,32)
InChIKeyQLHDJHDXZKXLOZ-UHFFFAOYSA-N
MW500.71 g/mol
LogP3.97
Rot. Bonds10

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

N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 138670386) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID138670386
Molecular FormulaC27H40N4O3S
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC NameN-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCOC(C)COc1ccc2c(n1)CCN(CCC1CCC(NC(=O)Cc3cnc(C)s3)CC1)CC2
InChIInChI=1S/C27H40N4O3S/c1-19(33-3)18-34-27-9-6-22-11-14-31(15-12-25(22)30-27)13-10-21-4-7-23(8-5-21)29-26(32)16-24-17-28-20(2)35-24/h6,9,17,19,21,23H,4-5,7-8,10-16,18H2,1-3H3,(H,29,32)
InChIKeyQLHDJHDXZKXLOZ-UHFFFAOYSA-N
XLogP3.97
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 138670386) is N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is COC(C)COc1ccc2c(n1)CCN(CCC1CCC(NC(=O)Cc3cnc(C)s3)CC1)CC2.
What is the InChIKey of N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is QLHDJHDXZKXLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-19(33-3)18-34-27-9-6-22-11-14-31(15-12-25(22)30-27)13-10-21-4-7-23(8-5-21)29-26(32)16-24-17-28-20(2)35-24/h6,9,17,19,21,23H,4-5,7-8,10-16,18H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 500.71 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 138670386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).