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

C17H21N5O2S — CID 22510736

IUPAC1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)c1
InChIInChI=1S/C17H21N5O2S/c1-11-5-4-8-22(10-11)17-21-20-16(25-17)19-15(24)18-14-7-3-6-13(9-14)12(2)23/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H2,18,19,20,24)
InChIKeyQVMYGVHKPBDERM-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.62
Rot. Bonds4

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

1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510736) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510736
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)c1
InChIInChI=1S/C17H21N5O2S/c1-11-5-4-8-22(10-11)17-21-20-16(25-17)19-15(24)18-14-7-3-6-13(9-14)12(2)23/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H2,18,19,20,24)
InChIKeyQVMYGVHKPBDERM-UHFFFAOYSA-N
XLogP3.62
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3458608
N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182105
1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 8903614
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
3-(3-acetylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032867
N-(3-acetamidophenyl)-2-(3-methylpiperidin-1-yl)pyridine-4-carboxamide
CID 109175784
N-(3-bromophenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264504
N-(3-acetylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108514940
1-(3-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 71941783

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 22510736) is 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC(=O)c1cccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is QVMYGVHKPBDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-5-4-8-22(10-11)17-21-20-16(25-17)19-15(24)18-14-7-3-6-13(9-14)12(2)23/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 359.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).