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

C17H20N4O4S — CID 122103218

IUPAC1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)N2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C17H20N4O4S/c1-10-7-11(15(22)23)9-21(8-10)17(24)18-16-20-19-14(26-16)12-5-3-4-6-13(12)25-2/h3-6,10-11H,7-9H2,1-2H3,(H,22,23)(H,18,20,24)
InChIKeySTNHTJBXXCXTCP-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.79
Rot. Bonds4

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

1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103218) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103218
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)N2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C17H20N4O4S/c1-10-7-11(15(22)23)9-21(8-10)17(24)18-16-20-19-14(26-16)12-5-3-4-6-13(12)25-2/h3-6,10-11H,7-9H2,1-2H3,(H,22,23)(H,18,20,24)
InChIKeySTNHTJBXXCXTCP-UHFFFAOYSA-N
XLogP2.79
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102928
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681
1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102165
1-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102972
1-[(5-methoxy-1,3-thiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103065
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122101924
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977320
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103218) is 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is COc1ccccc1-c1nnc(NC(=O)N2CC(C)CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is STNHTJBXXCXTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10-7-11(15(22)23)9-21(8-10)17(24)18-16-20-19-14(26-16)12-5-3-4-6-13(12)25-2/h3-6,10-11H,7-9H2,1-2H3,(H,22,23)(H,18,20,24).
What are the key properties of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).