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]-1,3-benzothiazole-5-carboxamide

C25H29F3N4O3S2 — CID 138670741

IUPAC2-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]-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)ccc2s1
InChIInChI=1S/C25H29F3N4O3S2/c1-15-29-20-12-16(2-5-21(20)36-15)23(33)30-17-3-4-18(34-13-17)6-9-32-10-7-19-22(8-11-32)37-24(31-19)35-14-25(26,27)28/h2,5,12,17-18H,3-4,6-11,13-14H2,1H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyBIJPZHUCNPLFGU-ZWKOTPCHSA-N
MW554.66 g/mol
LogP4.77
Rot. Bonds7

About 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]-1,3-benzothiazole-5-carboxamide

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]-1,3-benzothiazole-5-carboxamide (PubChem CID 138670741) has the molecular formula C25H29F3N4O3S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 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]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-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]-1,3-benzothiazole-5-carboxamide
PubChem CID138670741
Molecular FormulaC25H29F3N4O3S2
Molecular Weight554.66 g/mol
Exact Mass554.16
IUPAC Name2-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]-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)ccc2s1
InChIInChI=1S/C25H29F3N4O3S2/c1-15-29-20-12-16(2-5-21(20)36-15)23(33)30-17-3-4-18(34-13-17)6-9-32-10-7-19-22(8-11-32)37-24(31-19)35-14-25(26,27)28/h2,5,12,17-18H,3-4,6-11,13-14H2,1H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyBIJPZHUCNPLFGU-ZWKOTPCHSA-N
XLogP4.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
CID 155347362
N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-6-carboxamide
CID 156058438
N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-1-methylindazole-6-carboxamide
CID 156058522
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
1,5-anhydro-4-[(1,3-benzothiazol-5-ylcarbonyl)amino]-2,4-dideoxy-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91762488
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 45254389
2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide
CID 90733020
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
2-oxo-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]-1,3-dihydroindole-7-carboxamide
CID 138670364
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
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]indazole-6-carboxamide
CID 138670760

Frequently Asked Questions

What is the IUPAC name of 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]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 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]-1,3-benzothiazole-5-carboxamide (CID 138670741) is 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]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 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]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 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]-1,3-benzothiazole-5-carboxamide is Cc1nc2cc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)ccc2s1.
What is the InChIKey of 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]-1,3-benzothiazole-5-carboxamide?
The InChIKey is BIJPZHUCNPLFGU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H29F3N4O3S2/c1-15-29-20-12-16(2-5-21(20)36-15)23(33)30-17-3-4-18(34-13-17)6-9-32-10-7-19-22(8-11-32)37-24(31-19)35-14-25(26,27)28/h2,5,12,17-18H,3-4,6-11,13-14H2,1H3,(H,30,33)/t17-,18+/m0/s1.
What are the key properties of 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]-1,3-benzothiazole-5-carboxamide?
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]-1,3-benzothiazole-5-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138670741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).