(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide

C25H23N3O3S — CID 25330692

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C25H23N3O3S/c1-17(24(29)26-14-19-11-12-22-23(13-19)31-16-30-22)28-21-10-6-5-9-20(21)27-25(28)32-15-18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyQXOMGQPXJIMGJK-KRWDZBQOSA-N
MW445.54 g/mol
LogP4.93
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide (PubChem CID 25330692) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
PubChem CID25330692
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C25H23N3O3S/c1-17(24(29)26-14-19-11-12-22-23(13-19)31-16-30-22)28-21-10-6-5-9-20(21)27-25(28)32-15-18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyQXOMGQPXJIMGJK-KRWDZBQOSA-N
XLogP4.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
CID 51066920
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
CID 51066899
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518052
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide (CID 25330692) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(SCc2ccccc2)nc2ccccc21.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide?
The InChIKey is QXOMGQPXJIMGJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17(24(29)26-14-19-11-12-22-23(13-19)31-16-30-22)28-21-10-6-5-9-20(21)27-25(28)32-15-18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide has a molecular weight of 445.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 25330692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).