N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H18FN5O4S2 — CID 26843566

IUPACN-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C19H18FN5O4S2/c1-28-14-8-7-13(9-15(14)29-2)21-16(26)10-30-19-25-24-18(31-19)23-17(27)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeyGTISNYXECUBDIF-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.07
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 26843566) has the molecular formula C19H18FN5O4S2 and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID26843566
Molecular FormulaC19H18FN5O4S2
Molecular Weight463.52 g/mol
Exact Mass463.08
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C19H18FN5O4S2/c1-28-14-8-7-13(9-15(14)29-2)21-16(26)10-30-19-25-24-18(31-19)23-17(27)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeyGTISNYXECUBDIF-UHFFFAOYSA-N
XLogP4.07
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
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-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 40832697
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3613069
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832792

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 26843566) is N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GTISNYXECUBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4S2/c1-28-14-8-7-13(9-15(14)29-2)21-16(26)10-30-19-25-24-18(31-19)23-17(27)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,26)(H2,22,23,24,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 463.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 26843566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).