trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C35H39FN4O4S2 — CID 118009156

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)c(C4CCOCC4)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C35H39FN4O4S2/c36-30-10-7-25(21-29(30)23-11-17-44-18-12-23)34-38-31(27-3-1-2-4-28(27)33(41)39-35(22-37)13-14-35)32(45-34)24-5-8-26(9-6-24)40-15-19-46(42,43)20-16-40/h5-10,21,23,27-28H,1-4,11-20H2,(H,39,41)/t27-,28-/m1/s1
InChIKeyDKQSVFWBXVKSKH-VSGBNLITSA-N
MW662.85 g/mol
LogP6.19
Rot. Bonds7

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009156) has the molecular formula C35H39FN4O4S2 and a molecular weight of 662.85 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118009156
Molecular FormulaC35H39FN4O4S2
Molecular Weight662.85 g/mol
Exact Mass662.24
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)c(C4CCOCC4)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C35H39FN4O4S2/c36-30-10-7-25(21-29(30)23-11-17-44-18-12-23)34-38-31(27-3-1-2-4-28(27)33(41)39-35(22-37)13-14-35)32(45-34)24-5-8-26(9-6-24)40-15-19-46(42,43)20-16-40/h5-10,21,23,27-28H,1-4,11-20H2,(H,39,41)/t27-,28-/m1/s1
InChIKeyDKQSVFWBXVKSKH-VSGBNLITSA-N
XLogP6.19
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123204545
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735284
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
(2R)-N-(1-cyanocyclopropyl)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 166839704
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016965
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118018116
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123662272
2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
CID 123843292
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009213

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009156) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)c(C4CCOCC4)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is DKQSVFWBXVKSKH-VSGBNLITSA-N. The full InChI is InChI=1S/C35H39FN4O4S2/c36-30-10-7-25(21-29(30)23-11-17-44-18-12-23)34-38-31(27-3-1-2-4-28(27)33(41)39-35(22-37)13-14-35)32(45-34)24-5-8-26(9-6-24)40-15-19-46(42,43)20-16-40/h5-10,21,23,27-28H,1-4,11-20H2,(H,39,41)/t27-,28-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 662.85 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).