N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide

C19H18N4O3S3 — CID 55986525

IUPACN-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C19H18N4O3S3/c24-16(21-18-22-23-19(29-18)28-11-15-5-2-8-27-15)10-26-14-4-1-3-13(9-14)20-17(25)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2,(H,20,25)(H,21,22,24)
InChIKeyDSFXYPOFYRBJRX-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide

N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 55986525) has the molecular formula C19H18N4O3S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide
PubChem CID55986525
Molecular FormulaC19H18N4O3S3
Molecular Weight446.58 g/mol
Exact Mass446.05
IUPAC NameN-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C19H18N4O3S3/c24-16(21-18-22-23-19(29-18)28-11-15-5-2-8-27-15)10-26-14-4-1-3-13(9-14)20-17(25)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2,(H,20,25)(H,21,22,24)
InChIKeyDSFXYPOFYRBJRX-UHFFFAOYSA-N
XLogP4.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.26
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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Related Compounds

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 55429615
N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86880279
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
N-[3-[2-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46409475
4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 40833312
2-cyclopent-2-en-1-yl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51202223
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 52506157
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56545352
N-[3-[2-oxo-2-[(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55688843

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide (CID 55986525) is N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide is O=C(COc1cccc(NC(=O)C2CC2)c1)Nc1nnc(SCc2cccs2)s1.
What is the InChIKey of N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is DSFXYPOFYRBJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S3/c24-16(21-18-22-23-19(29-18)28-11-15-5-2-8-27-15)10-26-14-4-1-3-13(9-14)20-17(25)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2,(H,20,25)(H,21,22,24).
What are the key properties of N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide?
N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55986525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).