4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide

C14H15ClN4O3S2 — CID 2469787

IUPAC4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
SMILESCOCCNc1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H15ClN4O3S2/c1-22-7-6-16-13-18-19-14(24-13)23-8-11(20)17-12(21)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,18)(H,17,20,21)
InChIKeyXHMVCGTZHGDTQJ-UHFFFAOYSA-N
MW386.89 g/mol
LogP2.30
Rot. Bonds8

About 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide

4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide (PubChem CID 2469787) has the molecular formula C14H15ClN4O3S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
PubChem CID2469787
Molecular FormulaC14H15ClN4O3S2
Molecular Weight386.89 g/mol
Exact Mass386.03
IUPAC Name4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
SMILESCOCCNc1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H15ClN4O3S2/c1-22-7-6-16-13-18-19-14(24-13)23-8-11(20)17-12(21)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,18)(H,17,20,21)
InChIKeyXHMVCGTZHGDTQJ-UHFFFAOYSA-N
XLogP2.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide (CID 2469787) is 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide is COCCNc1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The InChIKey is XHMVCGTZHGDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S2/c1-22-7-6-16-13-18-19-14(24-13)23-8-11(20)17-12(21)9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,18)(H,17,20,21).
What are the key properties of 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide has a molecular weight of 386.89 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2469787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).