N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C19H18N4O3S — CID 46969453

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(NC(=O)C3CC(=O)N(Cc4ccncc4)C3)nc2c1
InChIInChI=1S/C19H18N4O3S/c1-26-14-2-3-16-15(9-14)21-19(27-16)22-18(25)13-8-17(24)23(11-13)10-12-4-6-20-7-5-12/h2-7,9,13H,8,10-11H2,1H3,(H,21,22,25)
InChIKeyUBKUJKCBHUPVHY-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.69
Rot. Bonds5

About N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46969453) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46969453
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(NC(=O)C3CC(=O)N(Cc4ccncc4)C3)nc2c1
InChIInChI=1S/C19H18N4O3S/c1-26-14-2-3-16-15(9-14)21-19(27-16)22-18(25)13-8-17(24)23(11-13)10-12-4-6-20-7-5-12/h2-7,9,13H,8,10-11H2,1H3,(H,21,22,25)
InChIKeyUBKUJKCBHUPVHY-UHFFFAOYSA-N
XLogP2.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7438564
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 51590916
(3R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8747521
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
N-(2-amino-5-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119421804
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 46969453) is N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc2sc(NC(=O)C3CC(=O)N(Cc4ccncc4)C3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is UBKUJKCBHUPVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-26-14-2-3-16-15(9-14)21-19(27-16)22-18(25)13-8-17(24)23(11-13)10-12-4-6-20-7-5-12/h2-7,9,13H,8,10-11H2,1H3,(H,21,22,25).
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46969453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).