N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C18H21ClN4O3S — CID 131920666

IUPACN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCCc3csc(N)n3)CC2=O)cc1Cl
InChIInChI=1S/C18H21ClN4O3S/c1-26-15-5-4-13(8-14(15)19)23-9-11(7-16(23)24)17(25)21-6-2-3-12-10-27-18(20)22-12/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H2,20,22)(H,21,25)
InChIKeyMGQMDVMRYHNBJR-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.49
Rot. Bonds7

About N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 131920666) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID131920666
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCCc3csc(N)n3)CC2=O)cc1Cl
InChIInChI=1S/C18H21ClN4O3S/c1-26-15-5-4-13(8-14(15)19)23-9-11(7-16(23)24)17(25)21-6-2-3-12-10-27-18(20)22-12/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H2,20,22)(H,21,25)
InChIKeyMGQMDVMRYHNBJR-UHFFFAOYSA-N
XLogP2.49
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidopropyl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110630800
1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 72910185
(3S)-1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 97124745
(3R)-1-(3-chloro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 97137882
1-(3,4-dimethoxyphenyl)-N-(4,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110421719
(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135091405
1-(3-chloro-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187995
N-butan-2-yl-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187980
(3R)-1-(3-chloro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97137942
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785660
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119408774

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 131920666) is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCCCc3csc(N)n3)CC2=O)cc1Cl.
What is the InChIKey of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MGQMDVMRYHNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-26-15-5-4-13(8-14(15)19)23-9-11(7-16(23)24)17(25)21-6-2-3-12-10-27-18(20)22-12/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H2,20,22)(H,21,25).
What are the key properties of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 131920666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).