3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide

C16H19N7OS — CID 71707745

IUPAC3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(-n2cnnn2)c1C
InChIInChI=1S/C16H19N7OS/c1-9(2)7-13-19-20-16(25-13)18-15(24)12-6-5-10(3)11(4)14(12)23-8-17-21-22-23/h5-6,8-9H,7H2,1-4H3,(H,18,20,24)
InChIKeyHQPPVGNVVSCMDZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.58
Rot. Bonds5

About 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide

3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide (PubChem CID 71707745) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide
PubChem CID71707745
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(-n2cnnn2)c1C
InChIInChI=1S/C16H19N7OS/c1-9(2)7-13-19-20-16(25-13)18-15(24)12-6-5-10(3)11(4)14(12)23-8-17-21-22-23/h5-6,8-9H,7H2,1-4H3,(H,18,20,24)
InChIKeyHQPPVGNVVSCMDZ-UHFFFAOYSA-N
XLogP2.58
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide (CID 71707745) is 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(-n2cnnn2)c1C.
What is the InChIKey of 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is HQPPVGNVVSCMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-9(2)7-13-19-20-16(25-13)18-15(24)12-6-5-10(3)11(4)14(12)23-8-17-21-22-23/h5-6,8-9H,7H2,1-4H3,(H,18,20,24).
What are the key properties of 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide?
3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 357.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 71707745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).