1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea

C18H23N5O4S — CID 50825461

IUPAC1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(NC(=O)Nc2nnc(CC(=O)N3CCCCC3)s2)cc(OC)c1
InChIInChI=1S/C18H23N5O4S/c1-26-13-8-12(9-14(10-13)27-2)19-17(25)20-18-22-21-15(28-18)11-16(24)23-6-4-3-5-7-23/h8-10H,3-7,11H2,1-2H3,(H2,19,20,22,25)
InChIKeyZPWJRMWQYAVRRP-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.75
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea

1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50825461) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID50825461
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(NC(=O)Nc2nnc(CC(=O)N3CCCCC3)s2)cc(OC)c1
InChIInChI=1S/C18H23N5O4S/c1-26-13-8-12(9-14(10-13)27-2)19-17(25)20-18-22-21-15(28-18)11-16(24)23-6-4-3-5-7-23/h8-10H,3-7,11H2,1-2H3,(H2,19,20,22,25)
InChIKeyZPWJRMWQYAVRRP-UHFFFAOYSA-N
XLogP2.75
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 50825460
2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone
CID 52906255
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875
3,5-dimethoxy-N-[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]benzamide
CID 41226438
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
N-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10216285
1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 50825387
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea (CID 50825461) is 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(NC(=O)Nc2nnc(CC(=O)N3CCCCC3)s2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZPWJRMWQYAVRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-26-13-8-12(9-14(10-13)27-2)19-17(25)20-18-22-21-15(28-18)11-16(24)23-6-4-3-5-7-23/h8-10H,3-7,11H2,1-2H3,(H2,19,20,22,25).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 405.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50825461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).