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

C18H18N4OS — CID 53497837

IUPAC2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccncc1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H18N4OS/c23-18(20-12-13-7-9-19-10-8-13)22-11-3-5-15(22)17-21-14-4-1-2-6-16(14)24-17/h1-2,4,6-10,15H,3,5,11-12H2,(H,20,23)
InChIKeyXEZSJABZBMQTAW-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.74
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 53497837) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID53497837
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccncc1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H18N4OS/c23-18(20-12-13-7-9-19-10-8-13)22-11-3-5-15(22)17-21-14-4-1-2-6-16(14)24-17/h1-2,4,6-10,15H,3,5,11-12H2,(H,20,23)
InChIKeyXEZSJABZBMQTAW-UHFFFAOYSA-N
XLogP3.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
CID 97196866
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 139003000
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide (CID 53497837) is 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccncc1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is XEZSJABZBMQTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(20-12-13-7-9-19-10-8-13)22-11-3-5-15(22)17-21-14-4-1-2-6-16(14)24-17/h1-2,4,6-10,15H,3,5,11-12H2,(H,20,23).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 53497837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).