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

C27H37N7O5S — CID 24789224

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCCCN1CCOCC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C27H37N7O5S/c35-25(28-7-3-9-33-11-15-37-16-12-33)23-22(19-40-27-30-20-5-1-2-6-21(20)31-27)32-39-24(23)26(36)29-8-4-10-34-13-17-38-18-14-34/h1-2,5-6H,3-4,7-19H2,(H,28,35)(H,29,36)(H,30,31)
InChIKeyLIKYMTBVFJDZGK-UHFFFAOYSA-N
MW571.70 g/mol
LogP1.75
Rot. Bonds13

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24789224) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24789224
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCCCN1CCOCC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C27H37N7O5S/c35-25(28-7-3-9-33-11-15-37-16-12-33)23-22(19-40-27-30-20-5-1-2-6-21(20)31-27)32-39-24(23)26(36)29-8-4-10-34-13-17-38-18-14-34/h1-2,5-6H,3-4,7-19H2,(H,28,35)(H,29,36)(H,30,31)
InChIKeyLIKYMTBVFJDZGK-UHFFFAOYSA-N
XLogP1.75
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide (CID 24789224) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide is O=C(NCCCN1CCOCC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is LIKYMTBVFJDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c35-25(28-7-3-9-33-11-15-37-16-12-33)23-22(19-40-27-30-20-5-1-2-6-21(20)31-27)32-39-24(23)26(36)29-8-4-10-34-13-17-38-18-14-34/h1-2,5-6H,3-4,7-19H2,(H,28,35)(H,29,36)(H,30,31).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 571.70 g/mol, XLogP of 1.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24789224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).