3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide

C21H27N5O3S — CID 24793377

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC
InChIInChI=1S/C21H27N5O3S/c1-3-5-11-22-19(27)17-16(26-29-18(17)20(28)23-12-6-4-2)13-30-21-24-14-9-7-8-10-15(14)25-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyOMVKSQANSRWUKB-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.90
Rot. Bonds11

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24793377) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID24793377
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC
InChIInChI=1S/C21H27N5O3S/c1-3-5-11-22-19(27)17-16(26-29-18(17)20(28)23-12-6-4-2)13-30-21-24-14-9-7-8-10-15(14)25-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyOMVKSQANSRWUKB-UHFFFAOYSA-N
XLogP3.90
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789226
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-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
N'-[(3,5-dimethylisoxazol-4-yl)methyl]-N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]urea
CID 122567584

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide (CID 24793377) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide is CCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is OMVKSQANSRWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-3-5-11-22-19(27)17-16(26-29-18(17)20(28)23-12-6-4-2)13-30-21-24-14-9-7-8-10-15(14)25-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibutyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 429.55 g/mol, XLogP of 3.90, 11 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-dibutyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24793377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).