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

C20H17FN4OS2 — CID 78886368

IUPACN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(C)n1-c1nccs1
InChIInChI=1S/C20H17FN4OS2/c1-12-9-17(13(2)25(12)20-22-7-8-27-20)18(26)24-19-23-11-16(28-19)10-14-3-5-15(21)6-4-14/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyJDLZVNYDEFVOPQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.99
Rot. Bonds5

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

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78886368) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78886368
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(C)n1-c1nccs1
InChIInChI=1S/C20H17FN4OS2/c1-12-9-17(13(2)25(12)20-22-7-8-27-20)18(26)24-19-23-11-16(28-19)10-14-3-5-15(21)6-4-14/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyJDLZVNYDEFVOPQ-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78886368) is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(C)n1-c1nccs1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is JDLZVNYDEFVOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-12-9-17(13(2)25(12)20-22-7-8-27-20)18(26)24-19-23-11-16(28-19)10-14-3-5-15(21)6-4-14/h3-9,11H,10H2,1-2H3,(H,23,24,26).
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).