5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide

C12H20ClN3OS — CID 80617696

IUPAC5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CC)N(CC(C)C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H20ClN3OS/c1-5-9(6-2)16(7-8(3)4)11(17)10-14-15-12(13)18-10/h8-9H,5-7H2,1-4H3
InChIKeyICIUPQBMVMSCFX-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.48
Rot. Bonds6

About 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617696) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617696
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CC)N(CC(C)C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H20ClN3OS/c1-5-9(6-2)16(7-8(3)4)11(17)10-14-15-12(13)18-10/h8-9H,5-7H2,1-4H3
InChIKeyICIUPQBMVMSCFX-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide (CID 80617696) is 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide is CCC(CC)N(CC(C)C)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ICIUPQBMVMSCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-5-9(6-2)16(7-8(3)4)11(17)10-14-15-12(13)18-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 289.83 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).