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

C15H19N3O3S2 — CID 1081505

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(C)s2)cc1OC
InChIInChI=1S/C15H19N3O3S2/c1-10-17-18-15(23-10)22-9-14(19)16-7-6-11-4-5-12(20-2)13(8-11)21-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyXITOCRRCZQDBFQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.31
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 1081505) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID1081505
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(C)s2)cc1OC
InChIInChI=1S/C15H19N3O3S2/c1-10-17-18-15(23-10)22-9-14(19)16-7-6-11-4-5-12(20-2)13(8-11)21-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyXITOCRRCZQDBFQ-UHFFFAOYSA-N
XLogP2.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 1081505) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(C)s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XITOCRRCZQDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-10-17-18-15(23-10)22-9-14(19)16-7-6-11-4-5-12(20-2)13(8-11)21-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 353.47 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).