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

C19H23N5O3S2 — CID 645750

IUPACN-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H23N5O3S2/c25-16(20-14-4-6-15(7-5-14)24-8-10-27-11-9-24)12-28-19-23-22-18(29-19)21-17(26)13-2-1-3-13/h4-7,13H,1-3,8-12H2,(H,20,25)(H,21,22,26)
InChIKeyYBJDLUBZEZAERD-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.84
Rot. Bonds7

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

N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 645750) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID645750
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC NameN-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H23N5O3S2/c25-16(20-14-4-6-15(7-5-14)24-8-10-27-11-9-24)12-28-19-23-22-18(29-19)21-17(26)13-2-1-3-13/h4-7,13H,1-3,8-12H2,(H,20,25)(H,21,22,26)
InChIKeyYBJDLUBZEZAERD-UHFFFAOYSA-N
XLogP2.84
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.84
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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Related Compounds

N-[5-[[2-(4-methylanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-(4-morpholinyl)acetamide
CID 661269
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
N-[5-({2-[(3-methylphenyl)amino]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1239155
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483165
1-(5-((2-Oxo-2-(piperidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)-3-phenylurea
CID 16032688
1-(4-fluorophenyl)-N-(5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892041
1-(4-methylphenyl)-N-(5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892160
N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclobutanecarboxamide
CID 1470635
N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16314506
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 1091801
N-{5-[(2-anilino-2-oxoethyl)thio]-1,3,4-thiadiazol-2-yl}-2-morpholin-4-ylacetamide
CID 1271291
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2365962

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 645750) is N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is YBJDLUBZEZAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c25-16(20-14-4-6-15(7-5-14)24-8-10-27-11-9-24)12-28-19-23-22-18(29-19)21-17(26)13-2-1-3-13/h4-7,13H,1-3,8-12H2,(H,20,25)(H,21,22,26).
What are the key properties of N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 645750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).