4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole

C21H25ClN4S — CID 4785495

IUPAC4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCc1cc(-c2csc(N3CCN(C)CC3)n2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H25ClN4S/c1-15-12-18(16(2)26(15)13-17-6-4-5-7-19(17)22)20-14-27-21(23-20)25-10-8-24(3)9-11-25/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyGEKFCPWIQMXXAS-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.68
Rot. Bonds4

About 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole

4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 4785495) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID4785495
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC Name4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCc1cc(-c2csc(N3CCN(C)CC3)n2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H25ClN4S/c1-15-12-18(16(2)26(15)13-17-6-4-5-7-19(17)22)20-14-27-21(23-20)25-10-8-24(3)9-11-25/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyGEKFCPWIQMXXAS-UHFFFAOYSA-N
XLogP4.68
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 4785495) is 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole is Cc1cc(-c2csc(N3CCN(C)CC3)n2)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is GEKFCPWIQMXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4S/c1-15-12-18(16(2)26(15)13-17-6-4-5-7-19(17)22)20-14-27-21(23-20)25-10-8-24(3)9-11-25/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 400.98 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 4785495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).