N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C19H20N4O4S3 — CID 40833346

IUPACN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3cccs3)s2)cc1OC
InChIInChI=1S/C19H20N4O4S3/c1-26-13-6-5-12(10-14(13)27-2)7-8-20-16(24)11-29-19-23-22-18(30-19)21-17(25)15-4-3-9-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyWKIVQPRSPNDQSZ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.32
Rot. Bonds10

About N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 40833346) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID40833346
Molecular FormulaC19H20N4O4S3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC NameN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3cccs3)s2)cc1OC
InChIInChI=1S/C19H20N4O4S3/c1-26-13-6-5-12(10-14(13)27-2)7-8-20-16(24)11-29-19-23-22-18(30-19)21-17(25)15-4-3-9-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyWKIVQPRSPNDQSZ-UHFFFAOYSA-N
XLogP3.32
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664714
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7191282
3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832715
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516206
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4819245

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 40833346) is N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is COc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3cccs3)s2)cc1OC.
What is the InChIKey of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is WKIVQPRSPNDQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-26-13-6-5-12(10-14(13)27-2)7-8-20-16(24)11-29-19-23-22-18(30-19)21-17(25)15-4-3-9-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40833346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).