(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide

C23H34N2O2S2 — CID 87824143

IUPAC(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CCSC2)cc1
InChIInChI=1S/C23H34N2O2S2/c1-27-20-10-7-18(8-11-20)15-24-23(28)21(12-9-17-5-3-2-4-6-17)25-22(26)19-13-14-29-16-19/h7-8,10-11,17,19,21H,2-6,9,12-16H2,1H3,(H,24,28)(H,25,26)/t19-,21+/m0/s1
InChIKeyNAJFSGIVUWEFPB-PZJWPPBQSA-N
MW434.67 g/mol
LogP4.71
Rot. Bonds9

About (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide

(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide (PubChem CID 87824143) has the molecular formula C23H34N2O2S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
PubChem CID87824143
Molecular FormulaC23H34N2O2S2
Molecular Weight434.67 g/mol
Exact Mass434.21
IUPAC Name(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CCSC2)cc1
InChIInChI=1S/C23H34N2O2S2/c1-27-20-10-7-18(8-11-20)15-24-23(28)21(12-9-17-5-3-2-4-6-17)25-22(26)19-13-14-29-16-19/h7-8,10-11,17,19,21H,2-6,9,12-16H2,1H3,(H,24,28)(H,25,26)/t19-,21+/m0/s1
InChIKeyNAJFSGIVUWEFPB-PZJWPPBQSA-N
XLogP4.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 87737025
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide
CID 87822915
(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 87786926
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823631
N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
CID 58783517

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide (CID 87824143) is (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CCSC2)cc1.
What is the InChIKey of (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide?
The InChIKey is NAJFSGIVUWEFPB-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H34N2O2S2/c1-27-20-10-7-18(8-11-20)15-24-23(28)21(12-9-17-5-3-2-4-6-17)25-22(26)19-13-14-29-16-19/h7-8,10-11,17,19,21H,2-6,9,12-16H2,1H3,(H,24,28)(H,25,26)/t19-,21+/m0/s1.
What are the key properties of (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide?
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide has a molecular weight of 434.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide is sourced from PubChem (CID 87824143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).