(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

C18H23ClN4O2 — CID 97125067

IUPAC(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)NCCc2nc3ccc(Cl)cc3[nH]2)CC1=O
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-16(23)24)17(25)20-7-6-15-21-13-5-4-12(19)9-14(13)22-15/h4-5,9,11H,6-8,10H2,1-3H3,(H,20,25)(H,21,22)/t11-/m0/s1
InChIKeyHYPDYMURTSWLSX-NSHDSACASA-N
MW362.86 g/mol
LogP2.52
Rot. Bonds4

About (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97125067) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97125067
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)NCCc2nc3ccc(Cl)cc3[nH]2)CC1=O
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-16(23)24)17(25)20-7-6-15-21-13-5-4-12(19)9-14(13)22-15/h4-5,9,11H,6-8,10H2,1-3H3,(H,20,25)(H,21,22)/t11-/m0/s1
InChIKeyHYPDYMURTSWLSX-NSHDSACASA-N
XLogP2.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97191799
(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 125177887
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 77094237
1-(2-amino-2-oxoethyl)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 70768987
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
1-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70736946
(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide
CID 119071006
1-tert-butyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70778524
(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 97145314
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
CID 72904285
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 97125067) is (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1C[C@@H](C(=O)NCCc2nc3ccc(Cl)cc3[nH]2)CC1=O.
What is the InChIKey of (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HYPDYMURTSWLSX-NSHDSACASA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-16(23)24)17(25)20-7-6-15-21-13-5-4-12(19)9-14(13)22-15/h4-5,9,11H,6-8,10H2,1-3H3,(H,20,25)(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97125067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).