3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H17ClN4O3S2 — CID 24892240

IUPAC3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)NCC1CCCO1
InChIInChI=1S/C16H17ClN4O3S2/c17-11-4-1-3-10(7-11)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-12-5-2-6-24-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyKJYNDUYNBUUFLV-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.83
Rot. Bonds7

About 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24892240) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24892240
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC Name3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)NCC1CCCO1
InChIInChI=1S/C16H17ClN4O3S2/c17-11-4-1-3-10(7-11)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-12-5-2-6-24-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyKJYNDUYNBUUFLV-UHFFFAOYSA-N
XLogP2.83
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1095851
N-[5-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 18561277
3-bromo-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892186
4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892569
2,6-difluoro-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892633
4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 2469787
2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 4826879
3,5-dimethyl-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892219
Ethyl 2-(2-((5-(2-chlorobenzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)acetate
CID 7191316
2-({5-[2-(4-fluorophenyl)acetamido]-1,3,4-thiadiazol-2-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide
CID 16832751
4-(dimethylsulfamoyl)-N-[5-[2-oxidanylidene-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561316

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24892240) is 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)NCC1CCCO1.
What is the InChIKey of 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KJYNDUYNBUUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c17-11-4-1-3-10(7-11)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-12-5-2-6-24-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,18,22)(H,19,20,23).
What are the key properties of 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 412.92 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24892240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).