(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

C18H22ClN5O — CID 51597494

IUPAC(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n([C@@H](C)CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C18H22ClN5O/c1-11-8-12(2)24(23-11)13(3)9-18(25)20-7-6-17-21-15-5-4-14(19)10-16(15)22-17/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,20,25)(H,21,22)/t13-/m0/s1
InChIKeyZYDDRLGALICIGK-ZDUSSCGKSA-N
MW359.86 g/mol
LogP3.34
Rot. Bonds6

About (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (PubChem CID 51597494) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
PubChem CID51597494
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n([C@@H](C)CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C18H22ClN5O/c1-11-8-12(2)24(23-11)13(3)9-18(25)20-7-6-17-21-15-5-4-14(19)10-16(15)22-17/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,20,25)(H,21,22)/t13-/m0/s1
InChIKeyZYDDRLGALICIGK-ZDUSSCGKSA-N
XLogP3.34
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(carbamoylamino)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 77089678
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 77084249
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 77078873
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide
CID 166618219
(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 125165861
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 77092358
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 125177273
(3R)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693192
2-(6-chloro-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 53398953
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337147
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
CID 72904285
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The IUPAC name of (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (CID 51597494) is (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.
What is the SMILES notation for (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The canonical SMILES for (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is Cc1cc(C)n([C@@H](C)CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)n1.
What is the InChIKey of (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The InChIKey is ZYDDRLGALICIGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-11-8-12(2)24(23-11)13(3)9-18(25)20-7-6-17-21-15-5-4-14(19)10-16(15)22-17/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,20,25)(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide has a molecular weight of 359.86 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is sourced from PubChem (CID 51597494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).