2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C24H24N4O2S3 — CID 24519371

IUPAC2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1ccc(CNc2nnc(SCC(=O)NC(c3ccc(C)cc3)c3cccs3)s2)cc1
InChIInChI=1S/C24H24N4O2S3/c1-16-5-9-18(10-6-16)22(20-4-3-13-31-20)26-21(29)15-32-24-28-27-23(33-24)25-14-17-7-11-19(30-2)12-8-17/h3-13,22H,14-15H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyUUVADEVHWRGPRS-UHFFFAOYSA-N
MW496.68 g/mol
LogP5.53
Rot. Bonds10

About 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 24519371) has the molecular formula C24H24N4O2S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID24519371
Molecular FormulaC24H24N4O2S3
Molecular Weight496.68 g/mol
Exact Mass496.11
IUPAC Name2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1ccc(CNc2nnc(SCC(=O)NC(c3ccc(C)cc3)c3cccs3)s2)cc1
InChIInChI=1S/C24H24N4O2S3/c1-16-5-9-18(10-6-16)22(20-4-3-13-31-20)26-21(29)15-32-24-28-27-23(33-24)25-14-17-7-11-19(30-2)12-8-17/h3-13,22H,14-15H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyUUVADEVHWRGPRS-UHFFFAOYSA-N
XLogP5.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 46825279
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7376685
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
N-[(4-methoxyphenyl)methyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051908
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46826238
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 43036478
4,5,6-trimethyl-2-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 24668708
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 24519371) is 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is COc1ccc(CNc2nnc(SCC(=O)NC(c3ccc(C)cc3)c3cccs3)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is UUVADEVHWRGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S3/c1-16-5-9-18(10-6-16)22(20-4-3-13-31-20)26-21(29)15-32-24-28-27-23(33-24)25-14-17-7-11-19(30-2)12-8-17/h3-13,22H,14-15H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 24519371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).