(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone

C31H30N4O2S — CID 134082385

IUPAC(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1Cc1ccco1
InChIInChI=1S/C31H30N4O2S/c1-23-27(31(36)34-16-14-33(15-17-34)20-24-9-4-2-5-10-24)19-29(35(23)21-26-13-8-18-37-26)28-22-38-30(32-28)25-11-6-3-7-12-25/h2-13,18-19,22H,14-17,20-21H2,1H3
InChIKeyUZACUAXBGJIINN-UHFFFAOYSA-N
MW522.67 g/mol
LogP6.19
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone (PubChem CID 134082385) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
PubChem CID134082385
Molecular FormulaC31H30N4O2S
Molecular Weight522.67 g/mol
Exact Mass522.21
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1Cc1ccco1
InChIInChI=1S/C31H30N4O2S/c1-23-27(31(36)34-16-14-33(15-17-34)20-24-9-4-2-5-10-24)19-29(35(23)21-26-13-8-18-37-26)28-22-38-30(32-28)25-11-6-3-7-12-25/h2-13,18-19,22H,14-17,20-21H2,1H3
InChIKeyUZACUAXBGJIINN-UHFFFAOYSA-N
XLogP6.19
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 134082457
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
N,N-diethyl-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134082544
1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 134082469
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
N-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082566
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082562
1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3690278
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3848823
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19572528
(4-benzylpiperazin-1-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30697310

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone (CID 134082385) is (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1Cc1ccco1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone?
The InChIKey is UZACUAXBGJIINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-23-27(31(36)34-16-14-33(15-17-34)20-24-9-4-2-5-10-24)19-29(35(23)21-26-13-8-18-37-26)28-22-38-30(32-28)25-11-6-3-7-12-25/h2-13,18-19,22H,14-17,20-21H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone has a molecular weight of 522.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 134082385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).