1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

C17H20N4O3S — CID 122079781

IUPAC1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Cc2nnc(NC(=O)N3CCC(C(=O)O)CC3)s2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-4-12(5-3-11)10-14-19-20-16(25-14)18-17(24)21-8-6-13(7-9-21)15(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)(H,18,20,24)
InChIKeyQEHUXKZWENOTGE-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.77
Rot. Bonds4

About 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122079781) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122079781
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Cc2nnc(NC(=O)N3CCC(C(=O)O)CC3)s2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-4-12(5-3-11)10-14-19-20-16(25-14)18-17(24)21-8-6-13(7-9-21)15(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)(H,18,20,24)
InChIKeyQEHUXKZWENOTGE-UHFFFAOYSA-N
XLogP2.77
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
4-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 56920172
(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631372
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
CID 3389875
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
1-[[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122092678
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (CID 122079781) is 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is Cc1ccc(Cc2nnc(NC(=O)N3CCC(C(=O)O)CC3)s2)cc1.
What is the InChIKey of 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QEHUXKZWENOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-2-4-12(5-3-11)10-14-19-20-16(25-14)18-17(24)21-8-6-13(7-9-21)15(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)(H,18,20,24).
What are the key properties of 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122079781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).