[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

C20H22N4O4S2 — CID 42571680

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-15-18(29-20(21-15)23-9-3-4-10-23)19(25)22-11-13-24(14-12-22)30(26,27)17-7-5-16(28-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyPXPABCYXGBSERB-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.40
Rot. Bonds5

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (PubChem CID 42571680) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
PubChem CID42571680
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-15-18(29-20(21-15)23-9-3-4-10-23)19(25)22-11-13-24(14-12-22)30(26,27)17-7-5-16(28-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyPXPABCYXGBSERB-UHFFFAOYSA-N
XLogP2.40
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
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[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
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[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2014815
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-propan-2-ylthiophen-2-yl)methanone
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[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (CID 42571680) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is PXPABCYXGBSERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-15-18(29-20(21-15)23-9-3-4-10-23)19(25)22-11-13-24(14-12-22)30(26,27)17-7-5-16(28-2)6-8-17/h3-10H,11-14H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 446.55 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 42571680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).