[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C25H29N5O4S — CID 166076111

IUPAC[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C25H29N5O4S/c1-34-23-9-5-4-8-22(23)28-14-16-29(17-15-28)25(31)20-10-12-21(13-11-20)35(32,33)30-18-26-24(27-30)19-6-2-3-7-19/h4-5,8-13,18-19H,2-3,6-7,14-17H2,1H3
InChIKeyPDXQGJLKBFEXQC-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.14
Rot. Bonds6

About [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 166076111) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID166076111
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C25H29N5O4S/c1-34-23-9-5-4-8-22(23)28-14-16-29(17-15-28)25(31)20-10-12-21(13-11-20)35(32,33)30-18-26-24(27-30)19-6-2-3-7-19/h4-5,8-13,18-19H,2-3,6-7,14-17H2,1H3
InChIKeyPDXQGJLKBFEXQC-UHFFFAOYSA-N
XLogP3.14
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[3-(furan-2-yl)-1,2,4-triazol-1-yl]sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 166076100
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920571
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50848278
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9415328
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
(2-cyclopropyl-6-methylpyrimidin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 146080208
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]methanone
CID 42692707
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 166076111) is [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCC4)n3)cc2)CC1.
What is the InChIKey of [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is PDXQGJLKBFEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-34-23-9-5-4-8-22(23)28-14-16-29(17-15-28)25(31)20-10-12-21(13-11-20)35(32,33)30-18-26-24(27-30)19-6-2-3-7-19/h4-5,8-13,18-19H,2-3,6-7,14-17H2,1H3.
What are the key properties of [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 495.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166076111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).