1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea

C17H23N5OS — CID 22509940

IUPAC1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2nnc(N3CCCCCC3)s2)c1
InChIInChI=1S/C17H23N5OS/c1-12-7-8-13(2)14(11-12)18-15(23)19-16-20-21-17(24-16)22-9-5-3-4-6-10-22/h7-8,11H,3-6,9-10H2,1-2H3,(H2,18,19,20,23)
InChIKeySUZZCAJDZLQRJZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.18
Rot. Bonds3

About 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea (PubChem CID 22509940) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
PubChem CID22509940
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2nnc(N3CCCCCC3)s2)c1
InChIInChI=1S/C17H23N5OS/c1-12-7-8-13(2)14(11-12)18-15(23)19-16-20-21-17(24-16)22-9-5-3-4-6-10-22/h7-8,11H,3-6,9-10H2,1-2H3,(H2,18,19,20,23)
InChIKeySUZZCAJDZLQRJZ-UHFFFAOYSA-N
XLogP4.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509953
1-(4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 20885174
1-(2-ethoxyphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510522
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506
1-(2-chloro-4-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3457777
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 43991451
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282
1-(4-methyl-2-piperidin-1-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732966
1-(3-chloro-4-methylphenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3458608
(2R)-2-(2,5-dimethylanilino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8566328

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea (CID 22509940) is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2nnc(N3CCCCCC3)s2)c1.
What is the InChIKey of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is SUZZCAJDZLQRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-7-8-13(2)14(11-12)18-15(23)19-16-20-21-17(24-16)22-9-5-3-4-6-10-22/h7-8,11H,3-6,9-10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea?
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 345.47 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 22509940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).