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

C21H21N5O3S2 — CID 55874617

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)s1
InChIInChI=1S/C21H21N5O3S2/c1-13(27)23-9-16-5-6-18(31-16)17-12-30-21(24-17)25-20(29)14-8-19(28)26(10-14)11-15-4-2-3-7-22-15/h2-7,12,14H,8-11H2,1H3,(H,23,27)(H,24,25,29)
InChIKeyBJHQNHYCFPJUCS-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.89
Rot. Bonds7

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

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 55874617) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID55874617
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)s1
InChIInChI=1S/C21H21N5O3S2/c1-13(27)23-9-16-5-6-18(31-16)17-12-30-21(24-17)25-20(29)14-8-19(28)26(10-14)11-15-4-2-3-7-22-15/h2-7,12,14H,8-11H2,1H3,(H,23,27)(H,24,25,29)
InChIKeyBJHQNHYCFPJUCS-UHFFFAOYSA-N
XLogP2.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55683851
(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
(3R)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41061377
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46969064
(3R)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38484906
1-(furan-2-ylmethyl)-5-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 51154195
1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 17462351
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55683678
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 24591137
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72914762

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 55874617) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)n2)s1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BJHQNHYCFPJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-13(27)23-9-16-5-6-18(31-16)17-12-30-21(24-17)25-20(29)14-8-19(28)26(10-14)11-15-4-2-3-7-22-15/h2-7,12,14H,8-11H2,1H3,(H,23,27)(H,24,25,29).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55874617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).