N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide

C16H27N5O2 — CID 87848879

IUPACN-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC1CCCCC1)NC(=O)N1CCNCC1
InChIInChI=1S/C16H27N5O2/c1-20(12-17)15(22)14(11-13-5-3-2-4-6-13)19-16(23)21-9-7-18-8-10-21/h13-14,18H,2-11H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyWVLWEONXNUGEEL-AWEZNQCLSA-N
MW321.43 g/mol
LogP0.88
Rot. Bonds4

About N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 87848879) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID87848879
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC1CCCCC1)NC(=O)N1CCNCC1
InChIInChI=1S/C16H27N5O2/c1-20(12-17)15(22)14(11-13-5-3-2-4-6-13)19-16(23)21-9-7-18-8-10-21/h13-14,18H,2-11H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyWVLWEONXNUGEEL-AWEZNQCLSA-N
XLogP0.88
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401435
(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoic acid
CID 11781067
N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 172791958
N-[(2S)-3-cycloheptyl-1-(ethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 59414130
3-cyclopentyl-2-methyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119577911
3-cyclopentyl-2-methyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119446426
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
CID 91075977
4-cyano-4-[[3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 22063230
N-[1-[(4-cyano-1,3-dimethylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260549
N-(cyanomethyl)piperazine-1-carboxamide
CID 108864637
3-[2-cyclohexylethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981404
N-(cyclopentylmethyl)-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 55249454

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 87848879) is N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide is CN(C#N)C(=O)[C@H](CC1CCCCC1)NC(=O)N1CCNCC1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is WVLWEONXNUGEEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-20(12-17)15(22)14(11-13-5-3-2-4-6-13)19-16(23)21-9-7-18-8-10-21/h13-14,18H,2-11H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 87848879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).