3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide

C15H17N7OS — CID 53369747

IUPAC3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(-n2cnnn2)c1C
InChIInChI=1S/C15H17N7OS/c1-8(2)14-18-19-15(24-14)17-13(23)11-6-5-9(3)10(4)12(11)22-7-16-20-21-22/h5-8H,1-4H3,(H,17,19,23)
InChIKeyXRLYSZFLNOCQRR-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.51
Rot. Bonds4

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

3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide (PubChem CID 53369747) has the molecular formula C15H17N7OS and a molecular weight of 343.42 g/mol. Its IUPAC name is 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide
PubChem CID53369747
Molecular FormulaC15H17N7OS
Molecular Weight343.42 g/mol
Exact Mass343.12
IUPAC Name3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(-n2cnnn2)c1C
InChIInChI=1S/C15H17N7OS/c1-8(2)14-18-19-15(24-14)17-13(23)11-6-5-9(3)10(4)12(11)22-7-16-20-21-22/h5-8H,1-4H3,(H,17,19,23)
InChIKeyXRLYSZFLNOCQRR-UHFFFAOYSA-N
XLogP2.51
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.51
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-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide (CID 53369747) is 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(-n2cnnn2)c1C.
What is the InChIKey of 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide?
The InChIKey is XRLYSZFLNOCQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7OS/c1-8(2)14-18-19-15(24-14)17-13(23)11-6-5-9(3)10(4)12(11)22-7-16-20-21-22/h5-8H,1-4H3,(H,17,19,23).
What are the key properties of 3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide?
3,4-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide has a molecular weight of 343.42 g/mol, XLogP of 2.51, 4 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-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 53369747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).