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

C22H33N3O2S2 — CID 87823899

IUPACN-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2NCCS2)cc1
InChIInChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)15-24-21(28)19(12-9-16-5-3-2-4-6-16)25-20(26)22-23-13-14-29-22/h7-8,10-11,16,19,22-23H,2-6,9,12-15H2,1H3,(H,24,28)(H,25,26)/t19-,22?/m1/s1
InChIKeyNGJOVJIRVXJTFW-LCQOSCCDSA-N
MW435.66 g/mol
LogP3.62
Rot. Bonds9

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

N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide (PubChem CID 87823899) has the molecular formula C22H33N3O2S2 and a molecular weight of 435.66 g/mol. Its IUPAC name is N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
PubChem CID87823899
Molecular FormulaC22H33N3O2S2
Molecular Weight435.66 g/mol
Exact Mass435.20
IUPAC NameN-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2NCCS2)cc1
InChIInChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)15-24-21(28)19(12-9-16-5-3-2-4-6-16)25-20(26)22-23-13-14-29-22/h7-8,10-11,16,19,22-23H,2-6,9,12-15H2,1H3,(H,24,28)(H,25,26)/t19-,22?/m1/s1
InChIKeyNGJOVJIRVXJTFW-LCQOSCCDSA-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

(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
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-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 87737025
(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
N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
CID 58783517
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide (CID 87823899) is N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2NCCS2)cc1.
What is the InChIKey of N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is NGJOVJIRVXJTFW-LCQOSCCDSA-N. The full InChI is InChI=1S/C22H33N3O2S2/c1-27-18-10-7-17(8-11-18)15-24-21(28)19(12-9-16-5-3-2-4-6-16)25-20(26)22-23-13-14-29-22/h7-8,10-11,16,19,22-23H,2-6,9,12-15H2,1H3,(H,24,28)(H,25,26)/t19-,22?/m1/s1.
What are the key properties of N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide?
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-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 N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 87823899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).