1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid

C16H19NO3S — CID 119166407

IUPAC1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(17-8-5-12(6-9-17)16(19)20)14-13-4-2-1-3-11(13)7-10-21-14/h1-4,12,14H,5-10H2,(H,19,20)
InChIKeyZJUGAAGUMXMWFK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.34
Rot. Bonds2

About 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid

1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid (PubChem CID 119166407) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
PubChem CID119166407
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(17-8-5-12(6-9-17)16(19)20)14-13-4-2-1-3-11(13)7-10-21-14/h1-4,12,14H,5-10H2,(H,19,20)
InChIKeyZJUGAAGUMXMWFK-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120819085
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
CID 125153005
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120809033
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone
CID 129378060
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514453

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid (CID 119166407) is 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C2SCCc3ccccc32)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is ZJUGAAGUMXMWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(17-8-5-12(6-9-17)16(19)20)14-13-4-2-1-3-11(13)7-10-21-14/h1-4,12,14H,5-10H2,(H,19,20).
What are the key properties of 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid?
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).