[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid

C21H31N3O3S — CID 139879358

IUPAC[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3S/c25-20(24-13-11-23(12-14-24)18-9-5-2-6-10-18)19(22-21(26)27)16-28-15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19,22H,1,3-4,7-8,11-16H2,(H,26,27)/t19-/m0/s1
InChIKeyNESUISIUJAIDKL-IBGZPJMESA-N
MW405.56 g/mol
LogP3.28
Rot. Bonds7

About [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid

[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid (PubChem CID 139879358) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid
PubChem CID139879358
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3S/c25-20(24-13-11-23(12-14-24)18-9-5-2-6-10-18)19(22-21(26)27)16-28-15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19,22H,1,3-4,7-8,11-16H2,(H,26,27)/t19-/m0/s1
InChIKeyNESUISIUJAIDKL-IBGZPJMESA-N
XLogP3.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139347387
propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59123908
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 6724445
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
CID 140783806
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid?
The IUPAC name of [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid (CID 139879358) is [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid is O=C(O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid?
The InChIKey is NESUISIUJAIDKL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-20(24-13-11-23(12-14-24)18-9-5-2-6-10-18)19(22-21(26)27)16-28-15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19,22H,1,3-4,7-8,11-16H2,(H,26,27)/t19-/m0/s1.
What are the key properties of [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid?
[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid has a molecular weight of 405.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 139879358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).