1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

C16H21N5O2S — CID 3457780

IUPAC1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIInChI=1S/C16H21N5O2S/c1-11-6-3-4-9-21(11)16-20-19-15(24-16)18-14(22)17-12-7-5-8-13(10-12)23-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,17,18,19,22)
InChIKeyJJFHYFRHANDDTO-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.57
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 3457780) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID3457780
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIInChI=1S/C16H21N5O2S/c1-11-6-3-4-9-21(11)16-20-19-15(24-16)18-14(22)17-12-7-5-8-13(10-12)23-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,17,18,19,22)
InChIKeyJJFHYFRHANDDTO-UHFFFAOYSA-N
XLogP3.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-{[(3-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)-N-phenylacetamide
CID 1075852
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 1452080
N-(3-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 1455276
N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N'-(3-methoxyphenyl)urea
CID 4295383
1-(3,4-Dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 4295384
N-(5-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 8483114
3-[5-(Azepan-1-YL)-1,3,4-thiadiazol-2-YL]-1-(2-ethoxyphenyl)urea
CID 16016921
N-(3-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 16196285
1-(3-Methoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802295
3-[5-(Azepan-1-YL)-1,3,4-thiadiazol-2-YL]-1-(4-methoxyphenyl)urea
CID 16016919
4-[2-[[5-(3-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2559189
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2559248

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 3457780) is 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JJFHYFRHANDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11-6-3-4-9-21(11)16-20-19-15(24-16)18-14(22)17-12-7-5-8-13(10-12)23-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,17,18,19,22).
What are the key properties of 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 347.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 3457780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).