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

C17H21N5O3S2 — CID 1239155

IUPACN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1
InChIInChI=1S/C17H21N5O3S2/c1-12-3-2-4-13(9-12)18-15(24)11-26-17-21-20-16(27-17)19-14(23)10-22-5-7-25-8-6-22/h2-4,9H,5-8,10-11H2,1H3,(H,18,24)(H,19,20,23)
InChIKeyBSVAYORBUVAZGT-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.85
Rot. Bonds7

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

N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 1239155) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide
PubChem CID1239155
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1
InChIInChI=1S/C17H21N5O3S2/c1-12-3-2-4-13(9-12)18-15(24)11-26-17-21-20-16(27-17)19-14(23)10-22-5-7-25-8-6-22/h2-4,9H,5-8,10-11H2,1H3,(H,18,24)(H,19,20,23)
InChIKeyBSVAYORBUVAZGT-UHFFFAOYSA-N
XLogP1.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide (CID 1239155) is N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1.
What is the InChIKey of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is BSVAYORBUVAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-12-3-2-4-13(9-12)18-15(24)11-26-17-21-20-16(27-17)19-14(23)10-22-5-7-25-8-6-22/h2-4,9H,5-8,10-11H2,1H3,(H,18,24)(H,19,20,23).
What are the key properties of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide?
N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 407.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 1239155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).