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

C16H20BrN5OS — CID 22510750

IUPAC1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(NC(=O)Nc2nnc(N3CCCCC3C)s2)ccc1Br
InChIInChI=1S/C16H20BrN5OS/c1-10-9-12(6-7-13(10)17)18-14(23)19-15-20-21-16(24-15)22-8-4-3-5-11(22)2/h6-7,9,11H,3-5,8H2,1-2H3,(H2,18,19,20,23)
InChIKeyBZLVOVKKNBBJQO-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.63
Rot. Bonds3

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

1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510750) has the molecular formula C16H20BrN5OS and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510750
Molecular FormulaC16H20BrN5OS
Molecular Weight410.34 g/mol
Exact Mass409.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(NC(=O)Nc2nnc(N3CCCCC3C)s2)ccc1Br
InChIInChI=1S/C16H20BrN5OS/c1-10-9-12(6-7-13(10)17)18-14(23)19-15-20-21-16(24-15)22-8-4-3-5-11(22)2/h6-7,9,11H,3-5,8H2,1-2H3,(H2,18,19,20,23)
InChIKeyBZLVOVKKNBBJQO-UHFFFAOYSA-N
XLogP4.63
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
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
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510779
1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 92678651
1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509953
1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992487
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
1-(3-chloro-4-methylphenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3458608

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 22510750) is 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is Cc1cc(NC(=O)Nc2nnc(N3CCCCC3C)s2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BZLVOVKKNBBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5OS/c1-10-9-12(6-7-13(10)17)18-14(23)19-15-20-21-16(24-15)22-8-4-3-5-11(22)2/h6-7,9,11H,3-5,8H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 410.34 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).