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

C22H33N3O2S2 — CID 87822289

IUPAC(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CSCN2)cc1
InChIInChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)13-23-22(28)19(12-9-16-5-3-2-4-6-16)25-21(26)20-14-29-15-24-20/h7-8,10-11,16,19-20,24H,2-6,9,12-15H2,1H3,(H,23,28)(H,25,26)/t19-,20-/m1/s1
InChIKeyVFJNGPKRDVMTEM-WOJBJXKFSA-N
MW435.66 g/mol
LogP3.62
Rot. Bonds9

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

(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 87822289) has the molecular formula C22H33N3O2S2 and a molecular weight of 435.66 g/mol. Its IUPAC name is (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID87822289
Molecular FormulaC22H33N3O2S2
Molecular Weight435.66 g/mol
Exact Mass435.20
IUPAC Name(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CSCN2)cc1
InChIInChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)13-23-22(28)19(12-9-16-5-3-2-4-6-16)25-21(26)20-14-29-15-24-20/h7-8,10-11,16,19-20,24H,2-6,9,12-15H2,1H3,(H,23,28)(H,25,26)/t19-,20-/m1/s1
InChIKeyVFJNGPKRDVMTEM-WOJBJXKFSA-N
XLogP3.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
(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
N-[4-(4-methoxyphenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119288084
N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 18173297
(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 59084308
(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 70281441
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 110793789

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 87822289) is (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@H]2CSCN2)cc1.
What is the InChIKey of (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is VFJNGPKRDVMTEM-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)13-23-22(28)19(12-9-16-5-3-2-4-6-16)25-21(26)20-14-29-15-24-20/h7-8,10-11,16,19-20,24H,2-6,9,12-15H2,1H3,(H,23,28)(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 435.66 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87822289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).