N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H19N3O6S — CID 7987573

IUPACN-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O6S/c1-28-8-6-12(19-18(24)14-3-2-7-25-14)17(23)21-20-16(22)11-4-5-13-15(9-11)27-10-26-13/h2-5,7,9,12H,6,8,10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeySSPMJIXMHBNJBB-LBPRGKRZSA-N
MW405.43 g/mol
LogP1.32
Rot. Bonds7

About N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 7987573) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID7987573
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O6S/c1-28-8-6-12(19-18(24)14-3-2-7-25-14)17(23)21-20-16(22)11-4-5-13-15(9-11)27-10-26-13/h2-5,7,9,12H,6,8,10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeySSPMJIXMHBNJBB-LBPRGKRZSA-N
XLogP1.32
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987574
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55454671
N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 27662277
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205
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-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24618554
N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 9273872
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3,3,5,5-tetramethylcyclohexyl)amino]butan-2-yl]furan-2-carboxamide
CID 97259631

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 7987573) is N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCC[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is SSPMJIXMHBNJBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-28-8-6-12(19-18(24)14-3-2-7-25-14)17(23)21-20-16(22)11-4-5-13-15(9-11)27-10-26-13/h2-5,7,9,12H,6,8,10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 7987573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).