(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide

C19H19N3O3S — CID 7024220

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3S/c1-12(26-19-21-14-5-3-4-6-15(14)22(19)2)18(23)20-13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyCLLOEYFAQKUIBB-LBPRGKRZSA-N
MW369.45 g/mol
LogP3.46
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 7024220) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID7024220
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3S/c1-12(26-19-21-14-5-3-4-6-15(14)22(19)2)18(23)20-13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyCLLOEYFAQKUIBB-LBPRGKRZSA-N
XLogP3.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
CID 18291460
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46639319
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 17454322
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
(2S)-N-(2-acetylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 40667482
(2R)-N-(2-acetylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 40667483

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide (CID 7024220) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide is C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is CLLOEYFAQKUIBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(26-19-21-14-5-3-4-6-15(14)22(19)2)18(23)20-13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 369.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7024220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).