3-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]benzotriazole-4-carboxamide

C25H31F3N6O2S — CID 138671916

IUPAC3-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]benzotriazole-4-carboxamide
SMILESCn1nnc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c21
InChIInChI=1S/C25H31F3N6O2S/c1-33-22-18(3-2-4-20(22)31-32-33)23(35)29-17-7-5-16(6-8-17)9-12-34-13-10-19-21(11-14-34)37-24(30-19)36-15-25(26,27)28/h2-4,16-17H,5-15H2,1H3,(H,29,35)
InChIKeyULTNWSKVTZSJET-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.15
Rot. Bonds7

About 3-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]benzotriazole-4-carboxamide

3-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]benzotriazole-4-carboxamide (PubChem CID 138671916) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-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]benzotriazole-4-carboxamide.

Molecular Properties

Compound Name3-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]benzotriazole-4-carboxamide
PubChem CID138671916
Molecular FormulaC25H31F3N6O2S
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name3-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]benzotriazole-4-carboxamide
SMILESCn1nnc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c21
InChIInChI=1S/C25H31F3N6O2S/c1-33-22-18(3-2-4-20(22)31-32-33)23(35)29-17-7-5-16(6-8-17)9-12-34-13-10-19-21(11-14-34)37-24(30-19)36-15-25(26,27)28/h2-4,16-17H,5-15H2,1H3,(H,29,35)
InChIKeyULTNWSKVTZSJET-UHFFFAOYSA-N
XLogP4.15
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-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]benzotriazole-4-carboxamide with MolForge

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Related Compounds

1-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]indazole-7-carboxamide
CID 138671253
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
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]pyridine-3-carboxamide
CID 138671157
N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
CID 138671538
N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671501
N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 138671527
N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671181
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-7-carboxamide
CID 138671460
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide
CID 138671346
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-5-carboxamide
CID 138671500
2-(5-methyl-1,3-thiazol-2-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671941
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
CID 138671869

Frequently Asked Questions

What is the IUPAC name of 3-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]benzotriazole-4-carboxamide?
The IUPAC name of 3-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]benzotriazole-4-carboxamide (CID 138671916) is 3-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]benzotriazole-4-carboxamide.
What is the SMILES notation for 3-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]benzotriazole-4-carboxamide?
The canonical SMILES for 3-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]benzotriazole-4-carboxamide is Cn1nnc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c21.
What is the InChIKey of 3-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]benzotriazole-4-carboxamide?
The InChIKey is ULTNWSKVTZSJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-33-22-18(3-2-4-20(22)31-32-33)23(35)29-17-7-5-16(6-8-17)9-12-34-13-10-19-21(11-14-34)37-24(30-19)36-15-25(26,27)28/h2-4,16-17H,5-15H2,1H3,(H,29,35).
What are the key properties of 3-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]benzotriazole-4-carboxamide?
3-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]benzotriazole-4-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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]benzotriazole-4-carboxamide is sourced from PubChem (CID 138671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).