[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone

C24H22N4OS — CID 38609020

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H22N4OS/c29-24(22-17-10-6-12-19(17)28(26-22)16-8-2-1-3-9-16)27-15-7-13-20(27)23-25-18-11-4-5-14-21(18)30-23/h1-5,8-9,11,14,20H,6-7,10,12-13,15H2/t20-/m0/s1
InChIKeyYLNLXPNHPAGFJI-FQEVSTJZSA-N
MW414.53 g/mol
LogP4.95
Rot. Bonds3

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 38609020) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
PubChem CID38609020
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H22N4OS/c29-24(22-17-10-6-12-19(17)28(26-22)16-8-2-1-3-9-16)27-15-7-13-20(27)23-25-18-11-4-5-14-21(18)30-23/h1-5,8-9,11,14,20H,6-7,10,12-13,15H2/t20-/m0/s1
InChIKeyYLNLXPNHPAGFJI-FQEVSTJZSA-N
XLogP4.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 42929733
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
CID 39966385
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30906678
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone (CID 38609020) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone is O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is YLNLXPNHPAGFJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N4OS/c29-24(22-17-10-6-12-19(17)28(26-22)16-8-2-1-3-9-16)27-15-7-13-20(27)23-25-18-11-4-5-14-21(18)30-23/h1-5,8-9,11,14,20H,6-7,10,12-13,15H2/t20-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 38609020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).