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-benzothiazole-5-carboxamide

C26H31F3N4O2S2 — CID 138670728

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-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)ccc2s1
InChIInChI=1S/C26H31F3N4O2S2/c1-16-30-21-14-18(4-7-22(21)36-16)24(34)31-19-5-2-17(3-6-19)8-11-33-12-9-20-23(10-13-33)37-25(32-20)35-15-26(27,28)29/h4,7,14,17,19H,2-3,5-6,8-13,15H2,1H3,(H,31,34)
InChIKeyPCJMSQCXMVLLPH-UHFFFAOYSA-N
MW552.69 g/mol
LogP5.78
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-benzothiazole-5-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-benzothiazole-5-carboxamide (PubChem CID 138670728) has the molecular formula C26H31F3N4O2S2 and a molecular weight of 552.69 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-benzothiazole-5-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-benzothiazole-5-carboxamide
PubChem CID138670728
Molecular FormulaC26H31F3N4O2S2
Molecular Weight552.69 g/mol
Exact Mass552.18
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-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)ccc2s1
InChIInChI=1S/C26H31F3N4O2S2/c1-16-30-21-14-18(4-7-22(21)36-16)24(34)31-19-5-2-17(3-6-19)8-11-33-12-9-20-23(10-13-33)37-25(32-20)35-15-26(27,28)29/h4,7,14,17,19H,2-3,5-6,8-13,15H2,1H3,(H,31,34)
InChIKeyPCJMSQCXMVLLPH-UHFFFAOYSA-N
XLogP5.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 55.78
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-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670703
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
CID 138671347
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]indazole-4-carboxamide
CID 138671403
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
CID 155347391
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-methylbenzotriazole-4-carboxamide
CID 156058342
(2-Methyl-1,3-benzothiazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 3149505
N-[2-(4-fluorophenyl)ethyl]-2-[1-methylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazole-5-carboxamide
CID 89967627
2-[6-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-(2-sulfamoylethyl)acetamide
CID 89969723
N-(2-methoxyethyl)-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124111898
N,N-dimethyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124117854
N-phenyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124118030
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 129626163

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-benzothiazole-5-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-benzothiazole-5-carboxamide (CID 138670728) 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-benzothiazole-5-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-benzothiazole-5-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-benzothiazole-5-carboxamide is Cc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)ccc2s1.
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-benzothiazole-5-carboxamide?
The InChIKey is PCJMSQCXMVLLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2S2/c1-16-30-21-14-18(4-7-22(21)36-16)24(34)31-19-5-2-17(3-6-19)8-11-33-12-9-20-23(10-13-33)37-25(32-20)35-15-26(27,28)29/h4,7,14,17,19H,2-3,5-6,8-13,15H2,1H3,(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-benzothiazole-5-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-benzothiazole-5-carboxamide has a molecular weight of 552.69 g/mol, XLogP of 5.78, 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-benzothiazole-5-carboxamide is sourced from PubChem (CID 138670728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).