4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide

C22H25N5O2S — CID 112842393

IUPAC4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H25N5O2S/c1-15-13-19(16(2)27(15)22-24-7-12-30-22)21(29)26-10-8-25(9-11-26)14-17-3-5-18(6-4-17)20(23)28/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,28)
InChIKeyPCSWCOZJOUCRAR-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.61
Rot. Bonds5

About 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide

4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide (PubChem CID 112842393) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
PubChem CID112842393
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H25N5O2S/c1-15-13-19(16(2)27(15)22-24-7-12-30-22)21(29)26-10-8-25(9-11-26)14-17-3-5-18(6-4-17)20(23)28/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,28)
InChIKeyPCSWCOZJOUCRAR-UHFFFAOYSA-N
XLogP2.61
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900621
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 78903015
[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 112822593
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 120803731
1-[[3-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901673
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78900980

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide (CID 112842393) is 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide is Cc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)n1-c1nccs1.
What is the InChIKey of 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is PCSWCOZJOUCRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-13-19(16(2)27(15)22-24-7-12-30-22)21(29)26-10-8-25(9-11-26)14-17-3-5-18(6-4-17)20(23)28/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,28).
What are the key properties of 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 112842393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).