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

C26H31F3N4O3S — CID 138671163

IUPAC2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1nc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c2o1
InChIInChI=1S/C26H31F3N4O3S/c1-16-30-21-4-2-3-19(23(21)36-16)24(34)31-18-7-5-17(6-8-18)9-12-33-13-10-20-22(11-14-33)37-25(32-20)35-15-26(27,28)29/h2-4,17-18H,5-15H2,1H3,(H,31,34)
InChIKeyIYZQJYDXSAOXNM-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.31
Rot. Bonds7

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

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 138671163) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide
PubChem CID138671163
Molecular FormulaC26H31F3N4O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC Name2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1nc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c2o1
InChIInChI=1S/C26H31F3N4O3S/c1-16-30-21-4-2-3-19(23(21)36-16)24(34)31-18-7-5-17(6-8-18)9-12-33-13-10-20-22(11-14-33)37-25(32-20)35-15-26(27,28)29/h2-4,17-18H,5-15H2,1H3,(H,31,34)
InChIKeyIYZQJYDXSAOXNM-UHFFFAOYSA-N
XLogP5.31
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide (CID 138671163) is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide is Cc1nc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c2o1.
What is the InChIKey of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is IYZQJYDXSAOXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-16-30-21-4-2-3-19(23(21)36-16)24(34)31-18-7-5-17(6-8-18)9-12-33-13-10-20-22(11-14-33)37-25(32-20)35-15-26(27,28)29/h2-4,17-18H,5-15H2,1H3,(H,31,34).
What are the key properties of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide?
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 138671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).