[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C31H30N4O3S — CID 134082457

IUPAC[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(-c3cc(C(=O)N4CCN(c5ccccc5)CC4)c(C)n3Cc3ccco3)cs2)cc1
InChIInChI=1S/C31H30N4O3S/c1-22-27(31(36)34-16-14-33(15-17-34)24-7-4-3-5-8-24)19-29(35(22)20-26-9-6-18-38-26)28-21-39-30(32-28)23-10-12-25(37-2)13-11-23/h3-13,18-19,21H,14-17,20H2,1-2H3
InChIKeyXDOCZHYBZFVBKK-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.20
Rot. Bonds7

About [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 134082457) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID134082457
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC Name[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(-c3cc(C(=O)N4CCN(c5ccccc5)CC4)c(C)n3Cc3ccco3)cs2)cc1
InChIInChI=1S/C31H30N4O3S/c1-22-27(31(36)34-16-14-33(15-17-34)24-7-4-3-5-8-24)19-29(35(22)20-26-9-6-18-38-26)28-21-39-30(32-28)23-10-12-25(37-2)13-11-23/h3-13,18-19,21H,14-17,20H2,1-2H3
InChIKeyXDOCZHYBZFVBKK-UHFFFAOYSA-N
XLogP6.20
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
CID 134082385
1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3690278
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
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3434581
1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3669458
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)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3731735
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18266915

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 134082457) is [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone is COc1ccc(-c2nc(-c3cc(C(=O)N4CCN(c5ccccc5)CC4)c(C)n3Cc3ccco3)cs2)cc1.
What is the InChIKey of [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XDOCZHYBZFVBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-22-27(31(36)34-16-14-33(15-17-34)24-7-4-3-5-8-24)19-29(35(22)20-26-9-6-18-38-26)28-21-39-30(32-28)23-10-12-25(37-2)13-11-23/h3-13,18-19,21H,14-17,20H2,1-2H3.
What are the key properties of [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 538.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 134082457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).