[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

C19H23N3OS — CID 96514453

IUPAC[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@H]2CCCN(C(=O)[C@@H]3SCCc4ccccc43)C2)n[nH]1
InChIInChI=1S/C19H23N3OS/c1-13-11-17(21-20-13)15-6-4-9-22(12-15)19(23)18-16-7-3-2-5-14(16)8-10-24-18/h2-3,5,7,11,15,18H,4,6,8-10,12H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyRBRRFNSSEFWMON-MAUKXSAKSA-N
MW341.48 g/mol
LogP3.45
Rot. Bonds2

About [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 96514453) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID96514453
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@H]2CCCN(C(=O)[C@@H]3SCCc4ccccc43)C2)n[nH]1
InChIInChI=1S/C19H23N3OS/c1-13-11-17(21-20-13)15-6-4-9-22(12-15)19(23)18-16-7-3-2-5-14(16)8-10-24-18/h2-3,5,7,11,15,18H,4,6,8-10,12H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyRBRRFNSSEFWMON-MAUKXSAKSA-N
XLogP3.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 97004266
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514506
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
(1-methylpiperidin-2-yl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926857
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514421
1-cyclopropyl-4-[3-(5-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 71926859

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (CID 96514453) is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is Cc1cc([C@H]2CCCN(C(=O)[C@@H]3SCCc4ccccc43)C2)n[nH]1.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is RBRRFNSSEFWMON-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-13-11-17(21-20-13)15-6-4-9-22(12-15)19(23)18-16-7-3-2-5-14(16)8-10-24-18/h2-3,5,7,11,15,18H,4,6,8-10,12H2,1H3,(H,20,21)/t15-,18+/m0/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 96514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).