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

C29H36F3N5O4S2 — CID 118009119

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(N3CCO[C@@H](C(F)(F)F)C3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C29H36F3N5O4S2/c30-29(31,32)23-17-37(11-14-41-23)27-34-24(21-3-1-2-4-22(21)26(38)35-28(18-33)9-10-28)25(42-27)19-5-7-20(8-6-19)36-12-15-43(39,40)16-13-36/h5-8,21-23,39-40H,1-4,9-17H2,(H,35,38)/t21-,22-,23-/m1/s1
InChIKeyHHBCCNNESZQYCN-DNVJHFABSA-N
MW639.77 g/mol
LogP5.59
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009119) has the molecular formula C29H36F3N5O4S2 and a molecular weight of 639.77 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118009119
Molecular FormulaC29H36F3N5O4S2
Molecular Weight639.77 g/mol
Exact Mass639.22
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(N3CCO[C@@H](C(F)(F)F)C3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
InChIInChI=1S/C29H36F3N5O4S2/c30-29(31,32)23-17-37(11-14-41-23)27-34-24(21-3-1-2-4-22(21)26(38)35-28(18-33)9-10-28)25(42-27)19-5-7-20(8-6-19)36-12-15-43(39,40)16-13-36/h5-8,21-23,39-40H,1-4,9-17H2,(H,35,38)/t21-,22-,23-/m1/s1
InChIKeyHHBCCNNESZQYCN-DNVJHFABSA-N
XLogP5.59
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-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-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009119) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-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-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(N3CCO[C@@H](C(F)(F)F)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-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is HHBCCNNESZQYCN-DNVJHFABSA-N. The full InChI is InChI=1S/C29H36F3N5O4S2/c30-29(31,32)23-17-37(11-14-41-23)27-34-24(21-3-1-2-4-22(21)26(38)35-28(18-33)9-10-28)25(42-27)19-5-7-20(8-6-19)36-12-15-43(39,40)16-13-36/h5-8,21-23,39-40H,1-4,9-17H2,(H,35,38)/t21-,22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 639.77 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).