3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide

C19H19N5O3S — CID 24789226

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC=C
InChIInChI=1S/C19H19N5O3S/c1-3-9-20-17(25)15-14(24-27-16(15)18(26)21-10-4-2)11-28-19-22-12-7-5-6-8-13(12)23-19/h3-8H,1-2,9-11H2,(H,20,25)(H,21,26)(H,22,23)
InChIKeyHJGYBVFRXPNJHM-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.67
Rot. Bonds9

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24789226) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24789226
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC=C
InChIInChI=1S/C19H19N5O3S/c1-3-9-20-17(25)15-14(24-27-16(15)18(26)21-10-4-2)11-28-19-22-12-7-5-6-8-13(12)23-19/h3-8H,1-2,9-11H2,(H,20,25)(H,21,26)(H,22,23)
InChIKeyHJGYBVFRXPNJHM-UHFFFAOYSA-N
XLogP2.67
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[(3,5-dimethyl-4-isoxazolyl)methyl]thio}-1H-benzimidazole
CID 975504
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
CID 24789225
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789227
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
CID 24790415
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789224
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 24790414
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide
CID 24792950
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide
CID 24793377
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dipropyl-1,2-oxazole-4,5-dicarboxamide
CID 24789223
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide
CID 24793315
N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-3,5-dimethylisoxazole-4-carboxamide
CID 56756310
(2Z)-2-[5-[(E)-but-1-enyl]imino-1,3-thiazol-4-ylidene]-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]propanamide
CID 145547588

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide (CID 24789226) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide is C=CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC=C.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is HJGYBVFRXPNJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-9-20-17(25)15-14(24-27-16(15)18(26)21-10-4-2)11-28-19-22-12-7-5-6-8-13(12)23-19/h3-8H,1-2,9-11H2,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24789226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).