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

C14H18N4O2S2 — CID 9476143

IUPACN-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
SMILESCOc1ccc(CNc2nnc(SCCNC(C)=O)s2)cc1
InChIInChI=1S/C14H18N4O2S2/c1-10(19)15-7-8-21-14-18-17-13(22-14)16-9-11-3-5-12(20-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyUMKVBXYULVEJJV-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.39
Rot. Bonds8

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

N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide (PubChem CID 9476143) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
PubChem CID9476143
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC NameN-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
SMILESCOc1ccc(CNc2nnc(SCCNC(C)=O)s2)cc1
InChIInChI=1S/C14H18N4O2S2/c1-10(19)15-7-8-21-14-18-17-13(22-14)16-9-11-3-5-12(20-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyUMKVBXYULVEJJV-UHFFFAOYSA-N
XLogP2.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9379614
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18289587
5-[2-(4-methoxyphenyl)ethylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 30932208
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
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536903

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide (CID 9476143) is N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide is COc1ccc(CNc2nnc(SCCNC(C)=O)s2)cc1.
What is the InChIKey of N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide?
The InChIKey is UMKVBXYULVEJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-10(19)15-7-8-21-14-18-17-13(22-14)16-9-11-3-5-12(20-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide?
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide has a molecular weight of 338.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 9476143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).