N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine

C17H19N3S — CID 2467631

IUPACN-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C
InChIInChI=1S/C17H19N3S/c1-12-9-15(13(2)20(12)3)16-11-21-17(19-16)18-10-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyRNVAXBOUQKNWDG-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.38
Rot. Bonds4

About N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine

N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine (PubChem CID 2467631) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine
PubChem CID2467631
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC NameN-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C
InChIInChI=1S/C17H19N3S/c1-12-9-15(13(2)20(12)3)16-11-21-17(19-16)18-10-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyRNVAXBOUQKNWDG-UHFFFAOYSA-N
XLogP4.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine (CID 2467631) is N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine is Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C.
What is the InChIKey of N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is RNVAXBOUQKNWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-9-15(13(2)20(12)3)16-11-21-17(19-16)18-10-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,18,19).
What are the key properties of N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 297.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2467631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).