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

C25H39N3O2S — CID 87824026

IUPAC4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2CCC(N)CC2)cc1
InChIInChI=1S/C25H39N3O2S/c1-30-22-14-7-19(8-15-22)17-27-25(31)23(16-9-18-5-3-2-4-6-18)28-24(29)20-10-12-21(26)13-11-20/h7-8,14-15,18,20-21,23H,2-6,9-13,16-17,26H2,1H3,(H,27,31)(H,28,29)/t20?,21?,23-/m1/s1
InChIKeyJXESXYGCOGBQFZ-YDPRHXJPSA-N
MW445.67 g/mol
LogP4.47
Rot. Bonds9

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

4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 87824026) has the molecular formula C25H39N3O2S and a molecular weight of 445.67 g/mol. Its IUPAC name is 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
PubChem CID87824026
Molecular FormulaC25H39N3O2S
Molecular Weight445.67 g/mol
Exact Mass445.28
IUPAC Name4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2CCC(N)CC2)cc1
InChIInChI=1S/C25H39N3O2S/c1-30-22-14-7-19(8-15-22)17-27-25(31)23(16-9-18-5-3-2-4-6-18)28-24(29)20-10-12-21(26)13-11-20/h7-8,14-15,18,20-21,23H,2-6,9-13,16-17,26H2,1H3,(H,27,31)(H,28,29)/t20?,21?,23-/m1/s1
InChIKeyJXESXYGCOGBQFZ-YDPRHXJPSA-N
XLogP4.47
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
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
3-amino-N-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119805976
(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
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 87825174
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide (CID 87824026) is 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)C2CCC(N)CC2)cc1.
What is the InChIKey of 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is JXESXYGCOGBQFZ-YDPRHXJPSA-N. The full InChI is InChI=1S/C25H39N3O2S/c1-30-22-14-7-19(8-15-22)17-27-25(31)23(16-9-18-5-3-2-4-6-18)28-24(29)20-10-12-21(26)13-11-20/h7-8,14-15,18,20-21,23H,2-6,9-13,16-17,26H2,1H3,(H,27,31)(H,28,29)/t20?,21?,23-/m1/s1.
What are the key properties of 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide?
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 445.67 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87824026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).