N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C25H25N5O3S — CID 45220222

IUPACN-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)CC(C(=O)NC1CCN(Cc3ccccc3)C1)C2)c1cccnc1
InChIInChI=1S/C25H25N5O3S/c31-21-12-18(24(33)27-19-8-10-30(15-19)14-16-5-2-1-3-6-16)11-20-22(21)34-25(28-20)29-23(32)17-7-4-9-26-13-17/h1-7,9,13,18-19H,8,10-12,14-15H2,(H,27,33)(H,28,29,32)
InChIKeyCWJNVSPWGNCOJX-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.93
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 45220222) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID45220222
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)CC(C(=O)NC1CCN(Cc3ccccc3)C1)C2)c1cccnc1
InChIInChI=1S/C25H25N5O3S/c31-21-12-18(24(33)27-19-8-10-30(15-19)14-16-5-2-1-3-6-16)11-20-22(21)34-25(28-20)29-23(32)17-7-4-9-26-13-17/h1-7,9,13,18-19H,8,10-12,14-15H2,(H,27,33)(H,28,29,32)
InChIKeyCWJNVSPWGNCOJX-UHFFFAOYSA-N
XLogP2.93
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
N-(1-benzylpyrrolidin-3-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 75460856
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 94024983
N-[(3R)-1-benzylpyrrolidin-3-yl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 163295575
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
N-(1-benzylpyrrolidin-3-yl)pyrrolidine-3-carboxamide
CID 63005959
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-(1-benzylpyrrolidin-3-yl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55360345

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 45220222) is N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is O=C(Nc1nc2c(s1)C(=O)CC(C(=O)NC1CCN(Cc3ccccc3)C1)C2)c1cccnc1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is CWJNVSPWGNCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c31-21-12-18(24(33)27-19-8-10-30(15-19)14-16-5-2-1-3-6-16)11-20-22(21)34-25(28-20)29-23(32)17-7-4-9-26-13-17/h1-7,9,13,18-19H,8,10-12,14-15H2,(H,27,33)(H,28,29,32).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45220222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).