(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide

C14H17N7OS — CID 95127190

IUPAC(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide
SMILESC[C@@H](C(=O)NCCSc1nnnn1C)n1cnc2ccccc21
InChIInChI=1S/C14H17N7OS/c1-10(21-9-16-11-5-3-4-6-12(11)21)13(22)15-7-8-23-14-17-18-19-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,15,22)/t10-/m0/s1
InChIKeyOFLLILZYQREKRB-JTQLQIEISA-N
MW331.41 g/mol
LogP1.03
Rot. Bonds6

About (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide

(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide (PubChem CID 95127190) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide
PubChem CID95127190
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide
SMILESC[C@@H](C(=O)NCCSc1nnnn1C)n1cnc2ccccc21
InChIInChI=1S/C14H17N7OS/c1-10(21-9-16-11-5-3-4-6-12(11)21)13(22)15-7-8-23-14-17-18-19-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,15,22)/t10-/m0/s1
InChIKeyOFLLILZYQREKRB-JTQLQIEISA-N
XLogP1.03
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide (CID 95127190) is (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide is C[C@@H](C(=O)NCCSc1nnnn1C)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide?
The InChIKey is OFLLILZYQREKRB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N7OS/c1-10(21-9-16-11-5-3-4-6-12(11)21)13(22)15-7-8-23-14-17-18-19-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,15,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide?
(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide has a molecular weight of 331.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide is sourced from PubChem (CID 95127190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).