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

C22H30N4O2S2 — CID 87822915

IUPAC2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)c2csc(N)n2)cc1
InChIInChI=1S/C22H30N4O2S2/c1-28-17-10-7-16(8-11-17)13-24-21(29)18(12-9-15-5-3-2-4-6-15)25-20(27)19-14-30-22(23)26-19/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H2,23,26)(H,24,29)(H,25,27)/t18-/m1/s1
InChIKeyUMRPKTJZZVJAMQ-GOSISDBHSA-N
MW446.64 g/mol
LogP4.31
Rot. Bonds9

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

2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 87822915) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID87822915
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)c2csc(N)n2)cc1
InChIInChI=1S/C22H30N4O2S2/c1-28-17-10-7-16(8-11-17)13-24-21(29)18(12-9-15-5-3-2-4-6-15)25-20(27)19-14-30-22(23)26-19/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H2,23,26)(H,24,29)(H,25,27)/t18-/m1/s1
InChIKeyUMRPKTJZZVJAMQ-GOSISDBHSA-N
XLogP4.31
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
(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-acetamido-N-[(4-cyclohexyloxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 60615148
4-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-2,4-dicarboxamide
CID 53158291
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(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]-2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazole-4-carboxamide
CID 42109088
N-[(4-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158382

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide (CID 87822915) is 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)c2csc(N)n2)cc1.
What is the InChIKey of 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UMRPKTJZZVJAMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-28-17-10-7-16(8-11-17)13-24-21(29)18(12-9-15-5-3-2-4-6-15)25-20(27)19-14-30-22(23)26-19/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H2,23,26)(H,24,29)(H,25,27)/t18-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide?
2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87822915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).