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

C18H22N4O3S — CID 122079659

IUPAC1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(c1ccccc1)c1nnc(NC(=O)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H22N4O3S/c1-2-14(12-7-4-3-5-8-12)15-20-21-17(26-15)19-18(25)22-10-6-9-13(11-22)16(23)24/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,23,24)(H,19,21,25)
InChIKeyUYVCNMIJLGHYCU-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.41
Rot. Bonds5

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

1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122079659) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122079659
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(c1ccccc1)c1nnc(NC(=O)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H22N4O3S/c1-2-14(12-7-4-3-5-8-12)15-20-21-17(26-15)19-18(25)22-10-6-9-13(11-22)16(23)24/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,23,24)(H,19,21,25)
InChIKeyUYVCNMIJLGHYCU-UHFFFAOYSA-N
XLogP3.41
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 929372
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
3-hydroxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 110890992
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 56782378
(3R)-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 95614654
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122079659) is 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is CCC(c1ccccc1)c1nnc(NC(=O)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is UYVCNMIJLGHYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-14(12-7-4-3-5-8-12)15-20-21-17(26-15)19-18(25)22-10-6-9-13(11-22)16(23)24/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,23,24)(H,19,21,25).
What are the key properties of 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122079659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).