N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C25H27N5O3S — CID 55683851

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-17(31)26-12-4-5-18-7-9-19(10-8-18)22-16-34-25(28-22)29-24(33)20-13-23(32)30(14-20)15-21-6-2-3-11-27-21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,26,31)(H,28,29,33)
InChIKeyQBUSZZZUINKXRN-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.26
Rot. Bonds9

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 55683851) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID55683851
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-17(31)26-12-4-5-18-7-9-19(10-8-18)22-16-34-25(28-22)29-24(33)20-13-23(32)30(14-20)15-21-6-2-3-11-27-21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,26,31)(H,28,29,33)
InChIKeyQBUSZZZUINKXRN-UHFFFAOYSA-N
XLogP3.26
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.26
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-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55874617
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226
(3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38497587
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46969064
(3R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8747521
(3R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9398778
(3R)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38484906
(3S)-1-ethyl-5-oxo-N-(3-pyridin-2-ylpropyl)pyrrolidine-3-carboxamide
CID 97112567
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 119271989
1-(furan-2-ylmethyl)-5-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 51154195
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(2-oxo-1-pyridinyl)propanamide
CID 78863437

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 55683851) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QBUSZZZUINKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17(31)26-12-4-5-18-7-9-19(10-8-18)22-16-34-25(28-22)29-24(33)20-13-23(32)30(14-20)15-21-6-2-3-11-27-21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,26,31)(H,28,29,33).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55683851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).