N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide

C11H18ClN3OS — CID 114305945

IUPACN-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(C)CCCCl
InChIInChI=1S/C11H18ClN3OS/c1-3-5-9-10(17-15-14-9)11(16)13-8(2)6-4-7-12/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyMCIWJFPQEBTING-UHFFFAOYSA-N
MW275.81 g/mol
LogP2.63
Rot. Bonds7

About N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide

N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide (PubChem CID 114305945) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide
PubChem CID114305945
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC NameN-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(C)CCCCl
InChIInChI=1S/C11H18ClN3OS/c1-3-5-9-10(17-15-14-9)11(16)13-8(2)6-4-7-12/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyMCIWJFPQEBTING-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide (CID 114305945) is N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NC(C)CCCCl.
What is the InChIKey of N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide?
The InChIKey is MCIWJFPQEBTING-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-3-5-9-10(17-15-14-9)11(16)13-8(2)6-4-7-12/h8H,3-7H2,1-2H3,(H,13,16).
What are the key properties of N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide?
N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide has a molecular weight of 275.81 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 114305945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).