N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide

C11H10ClN3OS — CID 8893253

IUPACN-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CCl)s1
InChIInChI=1S/C11H10ClN3OS/c12-6-9-14-15-11(17-9)10(16)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)
InChIKeyMMJOGMFEHYNOHX-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.21
Rot. Bonds4

About N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 8893253) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID8893253
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC NameN-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CCl)s1
InChIInChI=1S/C11H10ClN3OS/c12-6-9-14-15-11(17-9)10(16)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)
InChIKeyMMJOGMFEHYNOHX-UHFFFAOYSA-N
XLogP2.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.21
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-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide (CID 8893253) is N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(CCl)s1.
What is the InChIKey of N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MMJOGMFEHYNOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-6-9-14-15-11(17-9)10(16)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16).
What are the key properties of N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 267.74 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 8893253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).