(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

C18H15N5O3S — CID 2617616

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O3S/c1-10(16(24)19-11-6-7-14-15(8-11)26-9-25-14)27-18-22-21-17-20-12-4-2-3-5-13(12)23(17)18/h2-8,10H,9H2,1H3,(H,19,24)(H,20,21)/t10-/m0/s1
InChIKeyWKJITRYMGSBFSU-JTQLQIEISA-N
MW381.42 g/mol
LogP3.06
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (PubChem CID 2617616) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
PubChem CID2617616
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O3S/c1-10(16(24)19-11-6-7-14-15(8-11)26-9-25-14)27-18-22-21-17-20-12-4-2-3-5-13(12)23(17)18/h2-8,10H,9H2,1H3,(H,19,24)(H,20,21)/t10-/m0/s1
InChIKeyWKJITRYMGSBFSU-JTQLQIEISA-N
XLogP3.06
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
CID 18291460
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617619
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617602
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (CID 2617616) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is C[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The InChIKey is WKJITRYMGSBFSU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-10(16(24)19-11-6-7-14-15(8-11)26-9-25-14)27-18-22-21-17-20-12-4-2-3-5-13(12)23(17)18/h2-8,10H,9H2,1H3,(H,19,24)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide has a molecular weight of 381.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 2617616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).