1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea

C17H23N5O2S — CID 4295383

IUPAC1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1
InChIInChI=1S/C17H23N5O2S/c1-11-6-4-7-12(2)22(11)17-21-20-16(25-17)19-15(23)18-13-8-5-9-14(10-13)24-3/h5,8-12H,4,6-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyIANKZOHPMAZJIB-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.96
Rot. Bonds4

About 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea

1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 4295383) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID4295383
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1
InChIInChI=1S/C17H23N5O2S/c1-11-6-4-7-12(2)22(11)17-21-20-16(25-17)19-15(23)18-13-8-5-9-14(10-13)24-3/h5,8-12H,4,6-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyIANKZOHPMAZJIB-UHFFFAOYSA-N
XLogP3.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.96
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
1-(3-Methoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea
CID 3457780
1-(3,4-Dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 4295384
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
2-[[5-(3-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2559488
1-(2,6-Dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2998079

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (CID 4295383) is 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1.
What is the InChIKey of 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is IANKZOHPMAZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-11-6-4-7-12(2)22(11)17-21-20-16(25-17)19-15(23)18-13-8-5-9-14(10-13)24-3/h5,8-12H,4,6-7H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 361.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 4295383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).