N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C18H22N4O2S2 — CID 3220484

IUPACN-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(NC(=O)C2CC2)s1
InChIInChI=1S/C18H22N4O2S2/c1-3-11-6-5-7-12(4-2)15(11)19-14(23)10-25-18-22-21-17(26-18)20-16(24)13-8-9-13/h5-7,13H,3-4,8-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCCDPWZAFCQOLAK-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.74
Rot. Bonds8

About N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 3220484) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID3220484
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC NameN-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(NC(=O)C2CC2)s1
InChIInChI=1S/C18H22N4O2S2/c1-3-11-6-5-7-12(4-2)15(11)19-14(23)10-25-18-22-21-17(26-18)20-16(24)13-8-9-13/h5-7,13H,3-4,8-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCCDPWZAFCQOLAK-UHFFFAOYSA-N
XLogP3.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24519559
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
CID 40833321
N-(2,6-diethylphenyl)cyclopropanecarboxamide
CID 5238371
N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42667055
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 42388441
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220489
4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 40833312
N-(2-chloro-3-pyridinyl)-2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24519541
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16570754

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 3220484) is N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is CCc1cccc(CC)c1NC(=O)CSc1nnc(NC(=O)C2CC2)s1.
What is the InChIKey of N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is CCDPWZAFCQOLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-3-11-6-5-7-12(4-2)15(11)19-14(23)10-25-18-22-21-17(26-18)20-16(24)13-8-9-13/h5-7,13H,3-4,8-10H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3220484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).