(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H16ClN3O3S — CID 2618052

IUPAC(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN3O3S/c1-10(26-18-21-13-4-2-11(19)8-14(13)22-18)17(23)20-12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,20,23)(H,21,22)/t10-/m1/s1
InChIKeyKMENSFJKMNDQEI-SNVBAGLBSA-N
MW389.86 g/mol
LogP4.11
Rot. Bonds4

About (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2618052) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2618052
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN3O3S/c1-10(26-18-21-13-4-2-11(19)8-14(13)22-18)17(23)20-12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,20,23)(H,21,22)/t10-/m1/s1
InChIKeyKMENSFJKMNDQEI-SNVBAGLBSA-N
XLogP4.11
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 78760918
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41167290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2618052) is (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is KMENSFJKMNDQEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-10(26-18-21-13-4-2-11(19)8-14(13)22-18)17(23)20-12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,20,23)(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 389.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2618052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).