N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C19H21N5O2S — CID 5308913

IUPACN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1
InChIInChI=1S/C19H21N5O2S/c1-13-15(16(23-26-13)14-9-5-4-6-10-14)17(25)20-18-21-22-19(27-18)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,20,21,25)
InChIKeyJRNATTGYIXBRPS-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.13
Rot. Bonds4

About N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 5308913) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID5308913
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1
InChIInChI=1S/C19H21N5O2S/c1-13-15(16(23-26-13)14-9-5-4-6-10-14)17(25)20-18-21-22-19(27-18)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,20,21,25)
InChIKeyJRNATTGYIXBRPS-UHFFFAOYSA-N
XLogP4.13
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 5308913) is N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1.
What is the InChIKey of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is JRNATTGYIXBRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-15(16(23-26-13)14-9-5-4-6-10-14)17(25)20-18-21-22-19(27-18)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,20,21,25).
What are the key properties of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 5308913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).