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

C26H34N4O3S2 — CID 118016932

IUPACtrans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1nc([C@@H]2CCCC[C@H]2C(=O)NCC#N)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
InChIInChI=1S/C26H34N4O3S2/c1-26(2,3)25-29-22(20-6-4-5-7-21(20)24(31)28-13-12-27)23(34-25)18-8-10-19(11-9-18)30-14-16-35(32,33)17-15-30/h8-11,20-21H,4-7,13-17H2,1-3H3,(H,28,31)/t20-,21-/m1/s1
InChIKeyXGHMLNWMUBHAKU-NHCUHLMSSA-N
MW514.72 g/mol
LogP4.26
Rot. Bonds5

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

trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 118016932) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID118016932
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Nametrans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1nc([C@@H]2CCCC[C@H]2C(=O)NCC#N)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
InChIInChI=1S/C26H34N4O3S2/c1-26(2,3)25-29-22(20-6-4-5-7-21(20)24(31)28-13-12-27)23(34-25)18-8-10-19(11-9-18)30-14-16-35(32,33)17-15-30/h8-11,20-21H,4-7,13-17H2,1-3H3,(H,28,31)/t20-,21-/m1/s1
InChIKeyXGHMLNWMUBHAKU-NHCUHLMSSA-N
XLogP4.26
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 118016932) is trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide is CC(C)(C)c1nc([C@@H]2CCCC[C@H]2C(=O)NCC#N)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1.
What is the InChIKey of trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is XGHMLNWMUBHAKU-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-26(2,3)25-29-22(20-6-4-5-7-21(20)24(31)28-13-12-27)23(34-25)18-8-10-19(11-9-18)30-14-16-35(32,33)17-15-30/h8-11,20-21H,4-7,13-17H2,1-3H3,(H,28,31)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 514.72 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-tert-butyl-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118016932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).