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

C30H29F3N4O3S2 — CID 91669181

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H29F3N4O3S2/c31-21-5-1-20(2-6-21)28-35-25(23-9-10-30(32,33)17-24(23)27(38)36-29(18-34)11-12-29)26(41-28)19-3-7-22(8-4-19)37-13-15-42(39,40)16-14-37/h1-8,23-24H,9-17H2,(H,36,38)/t23-,24-/m1/s1
InChIKeyUDWAACQXJKNCMI-DNQXCXABSA-N
MW614.72 g/mol
LogP5.54
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 91669181) has the molecular formula C30H29F3N4O3S2 and a molecular weight of 614.72 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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
PubChem CID91669181
Molecular FormulaC30H29F3N4O3S2
Molecular Weight614.72 g/mol
Exact Mass614.16
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H29F3N4O3S2/c31-21-5-1-20(2-6-21)28-35-25(23-9-10-30(32,33)17-24(23)27(38)36-29(18-34)11-12-29)26(41-28)19-3-7-22(8-4-19)37-13-15-42(39,40)16-14-37/h1-8,23-24H,9-17H2,(H,36,38)/t23-,24-/m1/s1
InChIKeyUDWAACQXJKNCMI-DNQXCXABSA-N
XLogP5.54
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 91669181) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nc(-c3ccc(F)cc3)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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is UDWAACQXJKNCMI-DNQXCXABSA-N. The full InChI is InChI=1S/C30H29F3N4O3S2/c31-21-5-1-20(2-6-21)28-35-25(23-9-10-30(32,33)17-24(23)27(38)36-29(18-34)11-12-29)26(41-28)19-3-7-22(8-4-19)37-13-15-42(39,40)16-14-37/h1-8,23-24H,9-17H2,(H,36,38)/t23-,24-/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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 614.72 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorophenyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 91669181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).