N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide

C16H21N3O2S2 — CID 2090708

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OCCC(C)C)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-22-16-19-18-15(23-16)17-14(20)12-5-7-13(8-6-12)21-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18,20)
InChIKeyWQPGDMQBDQDAMX-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.33
Rot. Bonds8

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide (PubChem CID 2090708) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
PubChem CID2090708
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OCCC(C)C)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-22-16-19-18-15(23-16)17-14(20)12-5-7-13(8-6-12)21-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18,20)
InChIKeyWQPGDMQBDQDAMX-UHFFFAOYSA-N
XLogP4.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 2634113
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 16896678
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100770222
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide (CID 2090708) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide is CCSc1nnc(NC(=O)c2ccc(OCCC(C)C)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide?
The InChIKey is WQPGDMQBDQDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-4-22-16-19-18-15(23-16)17-14(20)12-5-7-13(8-6-12)21-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18,20).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide has a molecular weight of 351.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 2090708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).