N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide

C17H22ClN3OS — CID 1421678

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide
SMILESCCCC(CCC)C(=O)N(C)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C17H22ClN3OS/c1-4-8-12(9-5-2)16(22)21(3)17-20-19-15(23-17)13-10-6-7-11-14(13)18/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyOXXVAPLPPVJJNB-UHFFFAOYSA-N
MW351.90 g/mol
LogP5.04
Rot. Bonds7

About N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide (PubChem CID 1421678) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide
PubChem CID1421678
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide
SMILESCCCC(CCC)C(=O)N(C)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C17H22ClN3OS/c1-4-8-12(9-5-2)16(22)21(3)17-20-19-15(23-17)13-10-6-7-11-14(13)18/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyOXXVAPLPPVJJNB-UHFFFAOYSA-N
XLogP5.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide (CID 1421678) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide is CCCC(CCC)C(=O)N(C)c1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide?
The InChIKey is OXXVAPLPPVJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-4-8-12(9-5-2)16(22)21(3)17-20-19-15(23-17)13-10-6-7-11-14(13)18/h6-7,10-12H,4-5,8-9H2,1-3H3.
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide has a molecular weight of 351.90 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-propylpentanamide is sourced from PubChem (CID 1421678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).