1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

C16H21N3O2S2 — CID 17455891

IUPAC1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(CNc2nnc(SCC(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C16H21N3O2S2/c1-16(2,3)13(20)10-22-15-19-18-14(23-15)17-9-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyGYFNYROHRMTBES-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.87
Rot. Bonds7

About 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 17455891) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID17455891
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(CNc2nnc(SCC(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C16H21N3O2S2/c1-16(2,3)13(20)10-22-15-19-18-14(23-15)17-9-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyGYFNYROHRMTBES-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 24519371
1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 18101219
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24522158
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41249464
N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18289587

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 17455891) is 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is COc1ccc(CNc2nnc(SCC(=O)C(C)(C)C)s2)cc1.
What is the InChIKey of 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is GYFNYROHRMTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-16(2,3)13(20)10-22-15-19-18-14(23-15)17-9-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 351.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 17455891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).