(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H18N6OS — CID 94820858

IUPAC(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H18N6OS/c1-10(23-15-19-16-9-21(15)3)14(22)20(2)8-13-17-11-6-4-5-7-12(11)18-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyPTYBTQUZKNKWDS-JTQLQIEISA-N
MW330.42 g/mol
LogP1.83
Rot. Bonds5

About (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 94820858) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID94820858
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H18N6OS/c1-10(23-15-19-16-9-21(15)3)14(22)20(2)8-13-17-11-6-4-5-7-12(11)18-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyPTYBTQUZKNKWDS-JTQLQIEISA-N
XLogP1.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(1H-benzimidazol-2-ylsulfanyl)-1-piperidin-1-ylethanone
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1H-Benzimidazol-2-ylmethyl 4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL sulfide
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2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylacetamide
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CID 153524518
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 644520
{5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 647960
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653973
1-methyl-2-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazole
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N,N-Diethyl-2-(3H-imidazo(4,5-b)pyridin-2-ylthio)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 94820858) is (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1C)C(=O)N(C)Cc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PTYBTQUZKNKWDS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N6OS/c1-10(23-15-19-16-9-21(15)3)14(22)20(2)8-13-17-11-6-4-5-7-12(11)18-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 330.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 94820858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).