N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide

C23H35F3N4O3S — CID 153198878

IUPACN-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide
SMILESCC(F)(F)C1CC(F)CC2NC(C(=O)N3CCC4NC(NC(=O)C5CCOCC5)SC4C3)CC21
InChIInChI=1S/C23H35F3N4O3S/c1-23(25,26)15-8-13(24)9-17-14(15)10-18(27-17)21(32)30-5-2-16-19(11-30)34-22(28-16)29-20(31)12-3-6-33-7-4-12/h12-19,22,27-28H,2-11H2,1H3,(H,29,31)
InChIKeyAMDBLSRCCCHDNX-UHFFFAOYSA-N
MW504.62 g/mol
LogP1.87
Rot. Bonds4

About N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide

N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide (PubChem CID 153198878) has the molecular formula C23H35F3N4O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide
PubChem CID153198878
Molecular FormulaC23H35F3N4O3S
Molecular Weight504.62 g/mol
Exact Mass504.24
IUPAC NameN-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide
SMILESCC(F)(F)C1CC(F)CC2NC(C(=O)N3CCC4NC(NC(=O)C5CCOCC5)SC4C3)CC21
InChIInChI=1S/C23H35F3N4O3S/c1-23(25,26)15-8-13(24)9-17-14(15)10-18(27-17)21(32)30-5-2-16-19(11-30)34-22(28-16)29-20(31)12-3-6-33-7-4-12/h12-19,22,27-28H,2-11H2,1H3,(H,29,31)
InChIKeyAMDBLSRCCCHDNX-UHFFFAOYSA-N
XLogP1.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide with MolForge

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Related Compounds

tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate
CID 155636468
(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 155636410
4-(5-cyano-2-methoxycyclohexyl)-N-[5-[3-(difluoromethoxy)cyclobutanecarbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-6-methylpiperidine-3-carboxamide
CID 176834018
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832865
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832454
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832737
[3-(methylamino)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 81468978
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176834240
4-(5-methoxy-2-methylpiperidin-4-yl)-6-methyl-N-[5-(piperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832423
N-[5-(6-chloro-5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide
CID 176834486
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
(4-tert-butylcyclohexyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486762

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide (CID 153198878) is N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide is CC(F)(F)C1CC(F)CC2NC(C(=O)N3CCC4NC(NC(=O)C5CCOCC5)SC4C3)CC21.
What is the InChIKey of N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide?
The InChIKey is AMDBLSRCCCHDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O3S/c1-23(25,26)15-8-13(24)9-17-14(15)10-18(27-17)21(32)30-5-2-16-19(11-30)34-22(28-16)29-20(31)12-3-6-33-7-4-12/h12-19,22,27-28H,2-11H2,1H3,(H,29,31).
What are the key properties of N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide?
N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 153198878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).