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

C15H15ClN4O3S2 — CID 1095851

IUPAC2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl
InChIInChI=1S/C15H15ClN4O3S2/c16-11-4-2-1-3-10(11)13(22)17-14-18-19-15(25-14)24-9-12(21)20-5-7-23-8-6-20/h1-4H,5-9H2,(H,17,18,22)
InChIKeyLMGLLFYWYHDMSE-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.39
Rot. Bonds5

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

2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1095851) has the molecular formula C15H15ClN4O3S2 and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1095851
Molecular FormulaC15H15ClN4O3S2
Molecular Weight398.90 g/mol
Exact Mass398.03
IUPAC Name2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl
InChIInChI=1S/C15H15ClN4O3S2/c16-11-4-2-1-3-10(11)13(22)17-14-18-19-15(25-14)24-9-12(21)20-5-7-23-8-6-20/h1-4H,5-9H2,(H,17,18,22)
InChIKeyLMGLLFYWYHDMSE-UHFFFAOYSA-N
XLogP2.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1095851) is 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LMGLLFYWYHDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S2/c16-11-4-2-1-3-10(11)13(22)17-14-18-19-15(25-14)24-9-12(21)20-5-7-23-8-6-20/h1-4H,5-9H2,(H,17,18,22).
What are the key properties of 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 398.90 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1095851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).