1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide

C24H31F3N4O3S — CID 138671940

IUPAC1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cccc1=O
InChIInChI=1S/C24H31F3N4O3S/c1-30-19(3-2-4-21(30)32)22(33)28-17-7-5-16(6-8-17)9-12-31-13-10-18-20(11-14-31)35-23(29-18)34-15-24(25,26)27/h2-4,16-17H,5-15H2,1H3,(H,28,33)
InChIKeyIUDLGCVTTLUKGF-UHFFFAOYSA-N
MW512.60 g/mol
LogP3.56
Rot. Bonds7

About 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide

1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 138671940) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
PubChem CID138671940
Molecular FormulaC24H31F3N4O3S
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC Name1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
SMILESCn1c(C(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cccc1=O
InChIInChI=1S/C24H31F3N4O3S/c1-30-19(3-2-4-21(30)32)22(33)28-17-7-5-16(6-8-17)9-12-31-13-10-18-20(11-14-31)35-23(29-18)34-15-24(25,26)27/h2-4,16-17H,5-15H2,1H3,(H,28,33)
InChIKeyIUDLGCVTTLUKGF-UHFFFAOYSA-N
XLogP3.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide (CID 138671940) is 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide is Cn1c(C(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cccc1=O.
What is the InChIKey of 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is IUDLGCVTTLUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S/c1-30-19(3-2-4-21(30)32)22(33)28-17-7-5-16(6-8-17)9-12-31-13-10-18-20(11-14-31)35-23(29-18)34-15-24(25,26)27/h2-4,16-17H,5-15H2,1H3,(H,28,33).
What are the key properties of 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 138671940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).