(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone

C24H25N5O3S2 — CID 19518964

IUPAC(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1
InChIInChI=1S/C24H25N5O3S2/c1-16-23(17(2)27(3)26-16)21-15-19(18-7-4-5-8-20(18)25-21)24(30)28-10-12-29(13-11-28)34(31,32)22-9-6-14-33-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyNXJRHKCBMXJYQQ-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.46
Rot. Bonds4

About (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone

(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 19518964) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID19518964
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1
InChIInChI=1S/C24H25N5O3S2/c1-16-23(17(2)27(3)26-16)21-15-19(18-7-4-5-8-20(18)25-21)24(30)28-10-12-29(13-11-28)34(31,32)22-9-6-14-33-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyNXJRHKCBMXJYQQ-UHFFFAOYSA-N
XLogP3.46
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518944
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
1-thiophen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684932
[4-(benzenesulfonyl)piperazin-1-yl]-[2-(5-methylfuran-2-yl)quinolin-4-yl]methanone
CID 1261213
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19518891
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
4-methyl-5-[4-(2-pyridin-2-ylquinoline-4-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16615985
2-methyl-3-[3-oxo-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]quinazolin-4-one
CID 37072690
N-cycloheptyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512639
[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 166185301

Frequently Asked Questions

What is the IUPAC name of (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone (CID 19518964) is (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone is Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1.
What is the InChIKey of (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is NXJRHKCBMXJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-16-23(17(2)27(3)26-16)21-15-19(18-7-4-5-8-20(18)25-21)24(30)28-10-12-29(13-11-28)34(31,32)22-9-6-14-33-22/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 495.63 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 19518964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).