N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide

C16H22N4O3S — CID 37393255

IUPACN-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide
SMILESCSCC[C@@H](NC(=O)c1ccco1)C(=O)NCCCn1cccn1
InChIInChI=1S/C16H22N4O3S/c1-24-12-6-13(19-16(22)14-5-2-11-23-14)15(21)17-7-3-9-20-10-4-8-18-20/h2,4-5,8,10-11,13H,3,6-7,9,12H2,1H3,(H,17,21)(H,19,22)/t13-/m1/s1
InChIKeyRQNJJPBRXHTMNE-CYBMUJFWSA-N
MW350.44 g/mol
LogP1.53
Rot. Bonds10

About N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide

N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide (PubChem CID 37393255) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide
PubChem CID37393255
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide
SMILESCSCC[C@@H](NC(=O)c1ccco1)C(=O)NCCCn1cccn1
InChIInChI=1S/C16H22N4O3S/c1-24-12-6-13(19-16(22)14-5-2-11-23-14)15(21)17-7-3-9-20-10-4-8-18-20/h2,4-5,8,10-11,13H,3,6-7,9,12H2,1H3,(H,17,21)(H,19,22)/t13-/m1/s1
InChIKeyRQNJJPBRXHTMNE-CYBMUJFWSA-N
XLogP1.53
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-phenylpropyl]amino]butan-2-yl]furan-2-carboxamide
CID 31116257
N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 27662277
N-[1-[[2-(diethylamino)-3-phenylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43067597
N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 38769946
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24618554
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 42954275
N-[1-[[4-(3-methylphenyl)phenyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86970217
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24541020
N-[4-methylsulfanyl-1-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 16602336

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide (CID 37393255) is N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide is CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCCCn1cccn1.
What is the InChIKey of N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide?
The InChIKey is RQNJJPBRXHTMNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-24-12-6-13(19-16(22)14-5-2-11-23-14)15(21)17-7-3-9-20-10-4-8-18-20/h2,4-5,8,10-11,13H,3,6-7,9,12H2,1H3,(H,17,21)(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide?
N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 37393255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).