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

C21H23N5O3S — CID 24790414

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCC1CC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC1CC1
InChIInChI=1S/C21H23N5O3S/c27-19(22-9-12-5-6-12)17-16(26-29-18(17)20(28)23-10-13-7-8-13)11-30-21-24-14-3-1-2-4-15(14)25-21/h1-4,12-13H,5-11H2,(H,22,27)(H,23,28)(H,24,25)
InChIKeyUSVHELBQHDASAM-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.12
Rot. Bonds9

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24790414) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24790414
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCC1CC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC1CC1
InChIInChI=1S/C21H23N5O3S/c27-19(22-9-12-5-6-12)17-16(26-29-18(17)20(28)23-10-13-7-8-13)11-30-21-24-14-3-1-2-4-15(14)25-21/h1-4,12-13H,5-11H2,(H,22,27)(H,23,28)(H,24,25)
InChIKeyUSVHELBQHDASAM-UHFFFAOYSA-N
XLogP3.12
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9868501
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2115281
N-[1-(1H-benzimidazol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 3602976

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide (CID 24790414) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide is O=C(NCC1CC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC1CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is USVHELBQHDASAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-19(22-9-12-5-6-12)17-16(26-29-18(17)20(28)23-10-13-7-8-13)11-30-21-24-14-3-1-2-4-15(14)25-21/h1-4,12-13H,5-11H2,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.12, 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(cyclopropylmethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24790414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).