(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide

C17H21N3O3S — CID 70329739

IUPAC(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c([C@H](O)[C@@H](O)C(=O)NCCC2CC=CS2)nc2ccccc21
InChIInChI=1S/C17H21N3O3S/c1-20-13-7-3-2-6-12(13)19-16(20)14(21)15(22)17(23)18-9-8-11-5-4-10-24-11/h2-4,6-7,10-11,14-15,21-22H,5,8-9H2,1H3,(H,18,23)/t11?,14-,15-/m1/s1
InChIKeyMRZXGJNGHIIFKR-PJYWTSEFSA-N
MW347.44 g/mol
LogP1.49
Rot. Bonds6

About (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide

(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide (PubChem CID 70329739) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide
PubChem CID70329739
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c([C@H](O)[C@@H](O)C(=O)NCCC2CC=CS2)nc2ccccc21
InChIInChI=1S/C17H21N3O3S/c1-20-13-7-3-2-6-12(13)19-16(20)14(21)15(22)17(23)18-9-8-11-5-4-10-24-11/h2-4,6-7,10-11,14-15,21-22H,5,8-9H2,1H3,(H,18,23)/t11?,14-,15-/m1/s1
InChIKeyMRZXGJNGHIIFKR-PJYWTSEFSA-N
XLogP1.49
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-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

(1-methylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 2891070
methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate
CID 133065138
1,1-dimethyl-3-[2-[1-(1-methylbenzimidazol-2-yl)ethylamino]ethyl]urea
CID 83108527
(2S)-2-amino-3,3-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]butanamide
CID 119890012
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
2-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
CID 47012390
5-(dithiolan-3-yl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]pentanamide
CID 91636794
3-[methyl-[1-(1-methylbenzimidazol-2-yl)ethyl]amino]propanoic acid
CID 65063064
1-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 17027803

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide?
The IUPAC name of (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide (CID 70329739) is (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide?
The canonical SMILES for (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide is Cn1c([C@H](O)[C@@H](O)C(=O)NCCC2CC=CS2)nc2ccccc21.
What is the InChIKey of (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide?
The InChIKey is MRZXGJNGHIIFKR-PJYWTSEFSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-20-13-7-3-2-6-12(13)19-16(20)14(21)15(22)17(23)18-9-8-11-5-4-10-24-11/h2-4,6-7,10-11,14-15,21-22H,5,8-9H2,1H3,(H,18,23)/t11?,14-,15-/m1/s1.
What are the key properties of (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide?
(2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide has a molecular weight of 347.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-3-(1-methylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 70329739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).