5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine

C17H20N4O2S3 — CID 48967492

IUPAC5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(S(=O)(=O)Cc2csc(-c3ccc(CC)cc3)n2)s1
InChIInChI=1S/C17H20N4O2S3/c1-3-9-18-16-20-21-17(25-16)26(22,23)11-14-10-24-15(19-14)13-7-5-12(4-2)6-8-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20)
InChIKeyPKLOARQWMZVREJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.02
Rot. Bonds8

About 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 48967492) has the molecular formula C17H20N4O2S3 and a molecular weight of 408.57 g/mol. Its IUPAC name is 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID48967492
Molecular FormulaC17H20N4O2S3
Molecular Weight408.57 g/mol
Exact Mass408.07
IUPAC Name5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(S(=O)(=O)Cc2csc(-c3ccc(CC)cc3)n2)s1
InChIInChI=1S/C17H20N4O2S3/c1-3-9-18-16-20-21-17(25-16)26(22,23)11-14-10-24-15(19-14)13-7-5-12(4-2)6-8-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20)
InChIKeyPKLOARQWMZVREJ-UHFFFAOYSA-N
XLogP4.02
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 48967492) is 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(S(=O)(=O)Cc2csc(-c3ccc(CC)cc3)n2)s1.
What is the InChIKey of 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PKLOARQWMZVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S3/c1-3-9-18-16-20-21-17(25-16)26(22,23)11-14-10-24-15(19-14)13-7-5-12(4-2)6-8-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20).
What are the key properties of 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 408.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 48967492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).