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

C18H25N5O3S — CID 4295384

IUPAC1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC
InChIInChI=1S/C18H25N5O3S/c1-11-6-5-7-12(2)23(11)18-22-21-17(27-18)20-16(24)19-13-8-9-14(25-3)15(10-13)26-4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,24)
InChIKeyLCTCDRMMHYTPKP-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.97
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 4295384) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID4295384
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC
InChIInChI=1S/C18H25N5O3S/c1-11-6-5-7-12(2)23(11)18-22-21-17(27-18)20-16(24)19-13-8-9-14(25-3)15(10-13)26-4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,24)
InChIKeyLCTCDRMMHYTPKP-UHFFFAOYSA-N
XLogP3.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 4295384) is 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is COc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LCTCDRMMHYTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-11-6-5-7-12(2)23(11)18-22-21-17(27-18)20-16(24)19-13-8-9-14(25-3)15(10-13)26-4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 391.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 4295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).