1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C15H19N5OS — CID 71975547

IUPAC1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCc1nnc(NC(=O)N2Cc3ccccc3N(C)CC2C)s1
InChIInChI=1S/C15H19N5OS/c1-10-8-19(3)13-7-5-4-6-12(13)9-20(10)15(21)16-14-18-17-11(2)22-14/h4-7,10H,8-9H2,1-3H3,(H,16,18,21)
InChIKeyXRELOOMBISLZGW-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.72
Rot. Bonds1

About 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 71975547) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID71975547
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCc1nnc(NC(=O)N2Cc3ccccc3N(C)CC2C)s1
InChIInChI=1S/C15H19N5OS/c1-10-8-19(3)13-7-5-4-6-12(13)9-20(10)15(21)16-14-18-17-11(2)22-14/h4-7,10H,8-9H2,1-3H3,(H,16,18,21)
InChIKeyXRELOOMBISLZGW-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 71975547) is 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is Cc1nnc(NC(=O)N2Cc3ccccc3N(C)CC2C)s1.
What is the InChIKey of 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is XRELOOMBISLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-10-8-19(3)13-7-5-4-6-12(13)9-20(10)15(21)16-14-18-17-11(2)22-14/h4-7,10H,8-9H2,1-3H3,(H,16,18,21).
What are the key properties of 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 317.42 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 71975547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).