[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

C24H29N5OS — CID 92693104

IUPAC[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CC1
InChIInChI=1S/C24H29N5OS/c1-18-5-2-3-7-23(18)28-12-10-27(11-13-28)20-6-4-9-29(16-20)24(30)22-15-21(25-26-22)19-8-14-31-17-19/h2-3,5,7-8,14-15,17,20H,4,6,9-13,16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXWKCVXHJQFGLKD-FQEVSTJZSA-N
MW435.60 g/mol
LogP3.87
Rot. Bonds4

About [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (PubChem CID 92693104) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
PubChem CID92693104
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CC1
InChIInChI=1S/C24H29N5OS/c1-18-5-2-3-7-23(18)28-12-10-27(11-13-28)20-6-4-9-29(16-20)24(30)22-15-21(25-26-22)19-8-14-31-17-19/h2-3,5,7-8,14-15,17,20H,4,6,9-13,16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXWKCVXHJQFGLKD-FQEVSTJZSA-N
XLogP3.87
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-methylphenyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 70757998
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 45195744
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 95590134
(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86823293
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
cyclopenten-1-yl-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 26394595
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 42522862
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (CID 92693104) is [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CC1.
What is the InChIKey of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is XWKCVXHJQFGLKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-18-5-2-3-7-23(18)28-12-10-27(11-13-28)20-6-4-9-29(16-20)24(30)22-15-21(25-26-22)19-8-14-31-17-19/h2-3,5,7-8,14-15,17,20H,4,6,9-13,16H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 435.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 92693104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).