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

C16H18N6O3S2 — CID 5310323

IUPACN-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1
InChIInChI=1S/C16H18N6O3S2/c1-9(26-16-21-17-8-22(16)2)13(23)18-15-20-19-14(27-15)11-7-10(24-3)5-6-12(11)25-4/h5-9H,1-4H3,(H,18,20,23)
InChIKeyQQGCCQHNMQAFQE-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds7

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

N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 5310323) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID5310323
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC NameN-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1
InChIInChI=1S/C16H18N6O3S2/c1-9(26-16-21-17-8-22(16)2)13(23)18-15-20-19-14(27-15)11-7-10(24-3)5-6-12(11)25-4/h5-9H,1-4H3,(H,18,20,23)
InChIKeyQQGCCQHNMQAFQE-UHFFFAOYSA-N
XLogP2.47
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 5310323) is N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1.
What is the InChIKey of N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QQGCCQHNMQAFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-9(26-16-21-17-8-22(16)2)13(23)18-15-20-19-14(27-15)11-7-10(24-3)5-6-12(11)25-4/h5-9H,1-4H3,(H,18,20,23).
What are the key properties of N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 406.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 5310323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).