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

C28H39N5O3S2 — CID 118009145

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

trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (PubChem CID 118009145) has the molecular formula C28H39N5O3S2 and a molecular weight of 557.79 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
• PubChem CID: 118009145
• Molecular Formula: C28H39N5O3S2
• Molecular Weight: 557.79 g/mol
• Exact Mass: 557.25
• IUPAC Name: trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
• SMILES: CC(C)(C)Nc1nc([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCS(O)(O)CC3)cc2)s1
• InChI: InChI=1S/C28H39N5O3S2/c1-27(2,3)32-26-30-23(21-6-4-5-7-22(21)25(34)31-28(18-29)12-13-28)24(37-26)19-8-10-20(11-9-19)33-14-16-38(35,36)17-15-33/h8-11,21-22,35-36H,4-7,12-17H2,1-3H3,(H,30,32)(H,31,34)/t21-,22-/m1/s1
• InChIKey: YPGFJOPCRRUQAA-FGZHOGPDSA-N
• XLogP: 6.04
• TPSA: 121.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (CID 118009145) is trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is CC(C)(C)Nc1nc([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCS(O)(O)CC3)cc2)s1.

What is the InChIKey of trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?

The InChIKey is YPGFJOPCRRUQAA-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H39N5O3S2/c1-27(2,3)32-26-30-23(21-6-4-5-7-22(21)25(34)31-28(18-29)12-13-28)24(37-26)19-8-10-20(11-9-19)33-14-16-38(35,36)17-15-33/h8-11,21-22,35-36H,4-7,12-17H2,1-3H3,(H,30,32)(H,31,34)/t21-,22-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?

trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 557.79 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118009145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).