3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C17H22N4O5S2 — CID 17191795

IUPAC3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOCCSc1nnc(NC(=O)CCNC(=O)c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C17H22N4O5S2/c1-24-6-7-27-17-21-20-16(28-17)19-14(22)4-5-18-15(23)11-8-12(25-2)10-13(9-11)26-3/h8-10H,4-7H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyIXBHWONIRCHTDI-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.05
Rot. Bonds11

About 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 17191795) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID17191795
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOCCSc1nnc(NC(=O)CCNC(=O)c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C17H22N4O5S2/c1-24-6-7-27-17-21-20-16(28-17)19-14(22)4-5-18-15(23)11-8-12(25-2)10-13(9-11)26-3/h8-10H,4-7H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyIXBHWONIRCHTDI-UHFFFAOYSA-N
XLogP2.05
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191796
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide
CID 55623673
3,5-dimethoxy-N-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]benzamide
CID 17191729
N-(3-anilino-3-oxopropyl)-3,5-dimethoxybenzamide
CID 17191598
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238
3-methoxy-N-[3-oxo-3-[(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 17226256
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
N-[3-(4-fluoroanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191634
3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833461
(2S)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 7263166
3,5-dimethoxy-N-[3-(2-methoxyanilino)-3-oxopropyl]benzamide
CID 17191665

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 17191795) is 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is COCCSc1nnc(NC(=O)CCNC(=O)c2cc(OC)cc(OC)c2)s1.
What is the InChIKey of 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is IXBHWONIRCHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-24-6-7-27-17-21-20-16(28-17)19-14(22)4-5-18-15(23)11-8-12(25-2)10-13(9-11)26-3/h8-10H,4-7H2,1-3H3,(H,18,23)(H,19,20,22).
What are the key properties of 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-[[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17191795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).