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

C28H32F2N4O3S2 — CID 118008741

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C28H32F2N4O3S2/c29-28(30)15-19(16-28)26-32-23(21-3-1-2-4-22(21)25(35)33-27(17-31)9-10-27)24(38-26)18-5-7-20(8-6-18)34-11-13-39(36,37)14-12-34/h5-8,19,21-22H,1-4,9-16H2,(H,33,35)/t21-,22-/m1/s1
InChIKeyIEHUOCKBTQPTDD-FGZHOGPDSA-N
MW574.72 g/mol
LogP5.00
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118008741) has the molecular formula C28H32F2N4O3S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118008741
Molecular FormulaC28H32F2N4O3S2
Molecular Weight574.72 g/mol
Exact Mass574.19
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C28H32F2N4O3S2/c29-28(30)15-19(16-28)26-32-23(21-3-1-2-4-22(21)25(35)33-27(17-31)9-10-27)24(38-26)18-5-7-20(8-6-18)34-11-13-39(36,37)14-12-34/h5-8,19,21-22H,1-4,9-16H2,(H,33,35)/t21-,22-/m1/s1
InChIKeyIEHUOCKBTQPTDD-FGZHOGPDSA-N
XLogP5.00
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118008741) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is IEHUOCKBTQPTDD-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H32F2N4O3S2/c29-28(30)15-19(16-28)26-32-23(21-3-1-2-4-22(21)25(35)33-27(17-31)9-10-27)24(38-26)18-5-7-20(8-6-18)34-11-13-39(36,37)14-12-34/h5-8,19,21-22H,1-4,9-16H2,(H,33,35)/t21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 5.00, 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-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118008741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).