N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

C23H22N4O3S — CID 649696

IUPACN-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)NCc1ccccc1)NCc1ccco1
InChIInChI=1S/C23H22N4O3S/c28-21(24-13-17-7-2-1-3-8-17)15-27-20-11-5-4-10-19(20)26-23(27)31-16-22(29)25-14-18-9-6-12-30-18/h1-12H,13-16H2,(H,24,28)(H,25,29)
InChIKeySMQUPYNFMDAAGQ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.35
Rot. Bonds9

About N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 649696) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID649696
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESO=C(CSc1nc2ccccc2n1CC(=O)NCc1ccccc1)NCc1ccco1
InChIInChI=1S/C23H22N4O3S/c28-21(24-13-17-7-2-1-3-8-17)15-27-20-11-5-4-10-19(20)26-23(27)31-16-22(29)25-14-18-9-6-12-30-18/h1-12H,13-16H2,(H,24,28)(H,25,29)
InChIKeySMQUPYNFMDAAGQ-UHFFFAOYSA-N
XLogP3.35
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (CID 649696) is N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is O=C(CSc1nc2ccccc2n1CC(=O)NCc1ccccc1)NCc1ccco1.
What is the InChIKey of N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is SMQUPYNFMDAAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-21(24-13-17-7-2-1-3-8-17)15-27-20-11-5-4-10-19(20)26-23(27)31-16-22(29)25-14-18-9-6-12-30-18/h1-12H,13-16H2,(H,24,28)(H,25,29).
What are the key properties of N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).