N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide

C25H20N6OS2 — CID 112795860

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C25H20N6OS2/c32-24(27-25-26-16-20(34-25)15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)33-17-23-28-29-30-31(23)19-11-5-2-6-12-19/h1-14,16H,15,17H2,(H,26,27,32)
InChIKeyRKWPCSDAXQWWEX-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.25
Rot. Bonds8

About N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide

N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide (PubChem CID 112795860) has the molecular formula C25H20N6OS2 and a molecular weight of 484.61 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
PubChem CID112795860
Molecular FormulaC25H20N6OS2
Molecular Weight484.61 g/mol
Exact Mass484.11
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C25H20N6OS2/c32-24(27-25-26-16-20(34-25)15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)33-17-23-28-29-30-31(23)19-11-5-2-6-12-19/h1-14,16H,15,17H2,(H,26,27,32)
InChIKeyRKWPCSDAXQWWEX-UHFFFAOYSA-N
XLogP5.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide (CID 112795860) is N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide is O=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1SCc1nnnn1-c1ccccc1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is RKWPCSDAXQWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS2/c32-24(27-25-26-16-20(34-25)15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)33-17-23-28-29-30-31(23)19-11-5-2-6-12-19/h1-14,16H,15,17H2,(H,26,27,32).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide?
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 484.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 112795860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).