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

C26H32F2N4O2S2 — CID 138670358

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)F)sc5CC4)CC3)ccc2s1
InChIInChI=1S/C26H32F2N4O2S2/c1-16-29-21-14-18(4-7-22(21)35-16)25(33)30-19-5-2-17(3-6-19)8-11-32-12-9-20-23(10-13-32)36-26(31-20)34-15-24(27)28/h4,7,14,17,19,24H,2-3,5-6,8-13,15H2,1H3,(H,30,33)
InChIKeyGGDSZLBZURIKDJ-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.48
Rot. Bonds8

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

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 138670358) has the molecular formula C26H32F2N4O2S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID138670358
Molecular FormulaC26H32F2N4O2S2
Molecular Weight534.70 g/mol
Exact Mass534.19
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)F)sc5CC4)CC3)ccc2s1
InChIInChI=1S/C26H32F2N4O2S2/c1-16-29-21-14-18(4-7-22(21)35-16)25(33)30-19-5-2-17(3-6-19)8-11-32-12-9-20-23(10-13-32)36-26(31-20)34-15-24(27)28/h4,7,14,17,19,24H,2-3,5-6,8-13,15H2,1H3,(H,30,33)
InChIKeyGGDSZLBZURIKDJ-UHFFFAOYSA-N
XLogP5.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-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-oxo-1,3-dihydroindole-7-carboxamide
CID 138670797
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-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
3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
CID 155148068

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide (CID 138670358) is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide is Cc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)F)sc5CC4)CC3)ccc2s1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is GGDSZLBZURIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2S2/c1-16-29-21-14-18(4-7-22(21)35-16)25(33)30-19-5-2-17(3-6-19)8-11-32-12-9-20-23(10-13-32)36-26(31-20)34-15-24(27)28/h4,7,14,17,19,24H,2-3,5-6,8-13,15H2,1H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138670358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).