N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide

C19H25N3O2S — CID 18421708

IUPACN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C19H25N3O2S/c1-25-17-10-6-5-9-15(17)18(23)22-16(19(24)21-12-11-20)13-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyCLCJCUIECDUVNA-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.12
Rot. Bonds7

About N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide (PubChem CID 18421708) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
PubChem CID18421708
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C19H25N3O2S/c1-25-17-10-6-5-9-15(17)18(23)22-16(19(24)21-12-11-20)13-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyCLCJCUIECDUVNA-UHFFFAOYSA-N
XLogP3.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23383129
(2R)-N-(cyanomethyl)-3-cyclohexyl-2-[(2-ethoxyacetyl)amino]propanamide
CID 87848952
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
CID 87849379

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide (CID 18421708) is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC(CC1CCCCC1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide?
The InChIKey is CLCJCUIECDUVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-25-17-10-6-5-9-15(17)18(23)22-16(19(24)21-12-11-20)13-14-7-3-2-4-8-14/h5-6,9-10,14,16H,2-4,7-8,12-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide?
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide has a molecular weight of 359.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 18421708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).