N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine

C17H14N4OS3 — CID 2112927

IUPACN-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIInChI=1S/C17H14N4OS3/c1-11-4-6-12(7-5-11)18-16-19-13(9-24-16)10-25-17-21-20-15(22-17)14-3-2-8-23-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyMHQIQHITMOMKKW-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.60
Rot. Bonds6

About N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine

N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 2112927) has the molecular formula C17H14N4OS3 and a molecular weight of 386.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID2112927
Molecular FormulaC17H14N4OS3
Molecular Weight386.53 g/mol
Exact Mass386.03
IUPAC NameN-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIInChI=1S/C17H14N4OS3/c1-11-4-6-12(7-5-11)18-16-19-13(9-24-16)10-25-17-21-20-15(22-17)14-3-2-8-23-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyMHQIQHITMOMKKW-UHFFFAOYSA-N
XLogP5.60
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine (CID 2112927) is N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is MHQIQHITMOMKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS3/c1-11-4-6-12(7-5-11)18-16-19-13(9-24-16)10-25-17-21-20-15(22-17)14-3-2-8-23-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 386.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).