N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H21N5O2 — CID 18092734

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C21H21N5O2/c1-13-7-9-15(10-8-13)21-25-19(28-26-21)12-11-18(27)22-14(2)20-23-16-5-3-4-6-17(16)24-20/h3-10,14H,11-12H2,1-2H3,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyMGGNCEQRDWLKCZ-AWEZNQCLSA-N
MW375.43 g/mol
LogP3.73
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 18092734) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID18092734
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C21H21N5O2/c1-13-7-9-15(10-8-13)21-25-19(28-26-21)12-11-18(27)22-14(2)20-23-16-5-3-4-6-17(16)24-20/h3-10,14H,11-12H2,1-2H3,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyMGGNCEQRDWLKCZ-AWEZNQCLSA-N
XLogP3.73
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 18121491
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 73420210
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 97238031
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100763831
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100759256
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55937351

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 18092734) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is MGGNCEQRDWLKCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-7-9-15(10-8-13)21-25-19(28-26-21)12-11-18(27)22-14(2)20-23-16-5-3-4-6-17(16)24-20/h3-10,14H,11-12H2,1-2H3,(H,22,27)(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 375.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 18092734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).