N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H28N4O2S — CID 34872704

IUPACN-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1
InChIKeyOCYTVMJKSCMJDS-GOSISDBHSA-N
MW388.54 g/mol
LogP2.56
Rot. Bonds10

About N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 34872704) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID34872704
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1
InChIKeyOCYTVMJKSCMJDS-GOSISDBHSA-N
XLogP2.56
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
CID 30881756
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 167797494
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667
N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119640798
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 29218907
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 30954654
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 34872704) is N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OCYTVMJKSCMJDS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 34872704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).