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

C16H20FN5OS — CID 22510779

IUPAC1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN5OS/c1-11-4-2-3-9-22(11)16-21-20-15(24-16)19-14(23)18-10-12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,18,19,20,23)
InChIKeyVOMRHPZKBBBXCM-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.38
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510779) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510779
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN5OS/c1-11-4-2-3-9-22(11)16-21-20-15(24-16)19-14(23)18-10-12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,18,19,20,23)
InChIKeyVOMRHPZKBBBXCM-UHFFFAOYSA-N
XLogP3.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510749
1-(2-chloro-4-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3457777
1-(2,5-dichlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510748
1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510750
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]cyclopentanecarboxamide
CID 156825046
N-[(4-fluorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344989
1-(4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 20885174
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
N-[(4-fluorophenyl)methyl]-1-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]imidazole-4-carboxamide
CID 95102215

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 22510779) is 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC1CCCCN1c1nnc(NC(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VOMRHPZKBBBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-11-4-2-3-9-22(11)16-21-20-15(24-16)19-14(23)18-10-12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 349.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).