2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H18N4O3S3 — CID 7883642

IUPAC2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(SCC(N)=O)s2)cc1
InChIInChI=1S/C15H18N4O3S3/c1-22-11-4-2-10(3-5-11)6-7-17-13(21)9-24-15-19-18-14(25-15)23-8-12(16)20/h2-5H,6-9H2,1H3,(H2,16,20)(H,17,21)
InChIKeyMQTSWZJINMEUIO-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.58
Rot. Bonds10

About 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7883642) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7883642
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC Name2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(SCC(N)=O)s2)cc1
InChIInChI=1S/C15H18N4O3S3/c1-22-11-4-2-10(3-5-11)6-7-17-13(21)9-24-15-19-18-14(25-15)23-8-12(16)20/h2-5H,6-9H2,1H3,(H2,16,20)(H,17,21)
InChIKeyMQTSWZJINMEUIO-UHFFFAOYSA-N
XLogP1.58
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 43249711
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
CID 46997951
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2522291
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8939856
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3698189
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 55400881
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7883642) is 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(SCC(N)=O)s2)cc1.
What is the InChIKey of 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MQTSWZJINMEUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-22-11-4-2-10(3-5-11)6-7-17-13(21)9-24-15-19-18-14(25-15)23-8-12(16)20/h2-5H,6-9H2,1H3,(H2,16,20)(H,17,21).
What are the key properties of 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 398.54 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).