4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine

C19H17FN4S2 — CID 9423098

IUPAC4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccc(F)cc3)n2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17FN4S2/c1-12-9-16(13(2)24(12)19-21-7-8-25-19)17-11-26-18(23-17)22-10-14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyIFXHIEKAOXZRCD-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.43
Rot. Bonds5

About 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 9423098) has the molecular formula C19H17FN4S2 and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID9423098
Molecular FormulaC19H17FN4S2
Molecular Weight384.51 g/mol
Exact Mass384.09
IUPAC Name4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccc(F)cc3)n2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17FN4S2/c1-12-9-16(13(2)24(12)19-21-7-8-25-19)17-11-26-18(23-17)22-10-14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyIFXHIEKAOXZRCD-UHFFFAOYSA-N
XLogP5.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine (CID 9423098) is 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(NCc3ccc(F)cc3)n2)c(C)n1-c1nccs1.
What is the InChIKey of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is IFXHIEKAOXZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S2/c1-12-9-16(13(2)24(12)19-21-7-8-25-19)17-11-26-18(23-17)22-10-14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 384.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 9423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).