1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine

C25H24N6S2 — CID 68648309

IUPAC1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine
SMILESCC(C)c1ccc(-c2csc(C(N)(Cc3ccccc3-c3nn[nH]n3)c3cccs3)n2)cc1
InChIInChI=1S/C25H24N6S2/c1-16(2)17-9-11-18(12-10-17)21-15-33-24(27-21)25(26,22-8-5-13-32-22)14-19-6-3-4-7-20(19)23-28-30-31-29-23/h3-13,15-16H,14,26H2,1-2H3,(H,28,29,30,31)
InChIKeyLTNIELZCWSAFEP-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.62
Rot. Bonds7

About 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine

1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine (PubChem CID 68648309) has the molecular formula C25H24N6S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine
PubChem CID68648309
Molecular FormulaC25H24N6S2
Molecular Weight472.64 g/mol
Exact Mass472.15
IUPAC Name1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine
SMILESCC(C)c1ccc(-c2csc(C(N)(Cc3ccccc3-c3nn[nH]n3)c3cccs3)n2)cc1
InChIInChI=1S/C25H24N6S2/c1-16(2)17-9-11-18(12-10-17)21-15-33-24(27-21)25(26,22-8-5-13-32-22)14-19-6-3-4-7-20(19)23-28-30-31-29-23/h3-13,15-16H,14,26H2,1-2H3,(H,28,29,30,31)
InChIKeyLTNIELZCWSAFEP-UHFFFAOYSA-N
XLogP5.62
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine?
The IUPAC name of 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine (CID 68648309) is 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine is CC(C)c1ccc(-c2csc(C(N)(Cc3ccccc3-c3nn[nH]n3)c3cccs3)n2)cc1.
What is the InChIKey of 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine?
The InChIKey is LTNIELZCWSAFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S2/c1-16(2)17-9-11-18(12-10-17)21-15-33-24(27-21)25(26,22-8-5-13-32-22)14-19-6-3-4-7-20(19)23-28-30-31-29-23/h3-13,15-16H,14,26H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine?
1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine has a molecular weight of 472.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 68648309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).