(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C14H20N2O3S — CID 81123402

IUPAC(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2CCC[C@H](C(=O)O)C2)sc1C
InChIInChI=1S/C14H20N2O3S/c1-9-6-12(20-10(9)2)7-15-14(19)16-5-3-4-11(8-16)13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyQHLHQCKZVOXOFW-NSHDSACASA-N
MW296.39 g/mol
LogP2.37
Rot. Bonds3

About (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81123402) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81123402
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2CCC[C@H](C(=O)O)C2)sc1C
InChIInChI=1S/C14H20N2O3S/c1-9-6-12(20-10(9)2)7-15-14(19)16-5-3-4-11(8-16)13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyQHLHQCKZVOXOFW-NSHDSACASA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]morpholin-2-yl]acetic acid
CID 66434515
1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 65245197
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1-[(3-methyl-4-phenylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010900
(2R,4R)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79005050
1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122006136
(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945358
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015374

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 81123402) is (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is Cc1cc(CNC(=O)N2CCC[C@H](C(=O)O)C2)sc1C.
What is the InChIKey of (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is QHLHQCKZVOXOFW-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-6-12(20-10(9)2)7-15-14(19)16-5-3-4-11(8-16)13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81123402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).