1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide

C17H19N5O2S — CID 166287455

IUPAC1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide
SMILESC=CC(=O)N1CCCC(C(=O)NNc2nc3ccccc3[nH]c2=S)C1
InChIInChI=1S/C17H19N5O2S/c1-2-14(23)22-9-5-6-11(10-22)16(24)21-20-15-17(25)19-13-8-4-3-7-12(13)18-15/h2-4,7-8,11H,1,5-6,9-10H2,(H,18,20)(H,19,25)(H,21,24)
InChIKeyCOWYTEIWRNLHNL-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.16
Rot. Bonds4

About 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide

1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide (PubChem CID 166287455) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide.

Molecular Properties

Compound Name1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide
PubChem CID166287455
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide
SMILESC=CC(=O)N1CCCC(C(=O)NNc2nc3ccccc3[nH]c2=S)C1
InChIInChI=1S/C17H19N5O2S/c1-2-14(23)22-9-5-6-11(10-22)16(24)21-20-15-17(25)19-13-8-4-3-7-12(13)18-15/h2-4,7-8,11H,1,5-6,9-10H2,(H,18,20)(H,19,25)(H,21,24)
InChIKeyCOWYTEIWRNLHNL-UHFFFAOYSA-N
XLogP2.16
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-yl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 47044809
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166416108
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
N-cycloheptyl-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
CID 53070379
1-[4-(1H-benzimidazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 167903187
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide?
The IUPAC name of 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide (CID 166287455) is 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide.
What is the SMILES notation for 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide?
The canonical SMILES for 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide is C=CC(=O)N1CCCC(C(=O)NNc2nc3ccccc3[nH]c2=S)C1.
What is the InChIKey of 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide?
The InChIKey is COWYTEIWRNLHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-14(23)22-9-5-6-11(10-22)16(24)21-20-15-17(25)19-13-8-4-3-7-12(13)18-15/h2-4,7-8,11H,1,5-6,9-10H2,(H,18,20)(H,19,25)(H,21,24).
What are the key properties of 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide?
1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide has a molecular weight of 357.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide is sourced from PubChem (CID 166287455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).