N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide

C20H25N3O3S — CID 42146908

IUPACN-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-27-14-10-17(22-20(25)18-5-4-13-26-18)19(24)21-15-6-8-16(9-7-15)23-11-2-3-12-23/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeySUZUSGXKURYPCU-KRWDZBQOSA-N
MW387.51 g/mol
LogP3.37
Rot. Bonds8

About N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide (PubChem CID 42146908) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
PubChem CID42146908
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-27-14-10-17(22-20(25)18-5-4-13-26-18)19(24)21-15-6-8-16(9-7-15)23-11-2-3-12-23/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeySUZUSGXKURYPCU-KRWDZBQOSA-N
XLogP3.37
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4790084
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-[1-[(6-methoxy-3-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573534
N-[(2R)-4-methylsulfanyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butan-2-yl]furan-2-carboxamide
CID 26554932
N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 38769946
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 42954275
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26243989
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-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide (CID 42146908) is N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide is CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The InChIKey is SUZUSGXKURYPCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-27-14-10-17(22-20(25)18-5-4-13-26-18)19(24)21-15-6-8-16(9-7-15)23-11-2-3-12-23/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 42146908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).