2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide

C18H21N5OS — CID 139003000

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1cc(CNC(=O)N2CCCC2c2nc3ccccc3s2)[nH]n1
InChIInChI=1S/C18H21N5OS/c1-2-12-10-13(22-21-12)11-19-18(24)23-9-5-7-15(23)17-20-14-6-3-4-8-16(14)25-17/h3-4,6,8,10,15H,2,5,7,9,11H2,1H3,(H,19,24)(H,21,22)
InChIKeyHRRKCWOZTRYVKX-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.63
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide

2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 139003000) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID139003000
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1cc(CNC(=O)N2CCCC2c2nc3ccccc3s2)[nH]n1
InChIInChI=1S/C18H21N5OS/c1-2-12-10-13(22-21-12)11-19-18(24)23-9-5-7-15(23)17-20-14-6-3-4-8-16(14)25-17/h3-4,6,8,10,15H,2,5,7,9,11H2,1H3,(H,19,24)(H,21,22)
InChIKeyHRRKCWOZTRYVKX-UHFFFAOYSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
CID 97196866
(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
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
[(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-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide (CID 139003000) is 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide is CCc1cc(CNC(=O)N2CCCC2c2nc3ccccc3s2)[nH]n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is HRRKCWOZTRYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-12-10-13(22-21-12)11-19-18(24)23-9-5-7-15(23)17-20-14-6-3-4-8-16(14)25-17/h3-4,6,8,10,15H,2,5,7,9,11H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 355.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 139003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).