2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C16H18ClN5O3S2 — CID 1091801

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1
InChIInChI=1S/C16H18ClN5O3S2/c1-10(23)18-15-20-21-16(27-15)26-9-14(24)19-11-2-3-13(12(17)8-11)22-4-6-25-7-5-22/h2-3,8H,4-7,9H2,1H3,(H,19,24)(H,18,20,23)
InChIKeyDXJKXXJWJBRAHQ-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.72
Rot. Bonds6

About 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 1091801) has the molecular formula C16H18ClN5O3S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID1091801
Molecular FormulaC16H18ClN5O3S2
Molecular Weight427.94 g/mol
Exact Mass427.05
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1
InChIInChI=1S/C16H18ClN5O3S2/c1-10(23)18-15-20-21-16(27-15)26-9-14(24)19-11-2-3-13(12(17)8-11)22-4-6-25-7-5-22/h2-3,8H,4-7,9H2,1H3,(H,19,24)(H,18,20,23)
InChIKeyDXJKXXJWJBRAHQ-UHFFFAOYSA-N
XLogP2.72
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 1091801) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is DXJKXXJWJBRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3S2/c1-10(23)18-15-20-21-16(27-15)26-9-14(24)19-11-2-3-13(12(17)8-11)22-4-6-25-7-5-22/h2-3,8H,4-7,9H2,1H3,(H,19,24)(H,18,20,23).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 427.94 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1091801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).