N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C20H23FN2O3S3 — CID 24641567

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCSc4ccc(F)cc43)C2)s1
InChIInChI=1S/C20H23FN2O3S3/c1-13-4-7-19(28-13)29(25,26)23-9-2-3-14(12-23)20(24)22-17-8-10-27-18-6-5-15(21)11-16(17)18/h4-7,11,14,17H,2-3,8-10,12H2,1H3,(H,22,24)
InChIKeyHNCKPMWXDCAVTC-UHFFFAOYSA-N
MW454.61 g/mol
LogP3.95
Rot. Bonds4

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 24641567) has the molecular formula C20H23FN2O3S3 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID24641567
Molecular FormulaC20H23FN2O3S3
Molecular Weight454.61 g/mol
Exact Mass454.09
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCSc4ccc(F)cc43)C2)s1
InChIInChI=1S/C20H23FN2O3S3/c1-13-4-7-19(28-13)29(25,26)23-9-2-3-14(12-23)20(24)22-17-8-10-27-18-6-5-15(21)11-16(17)18/h4-7,11,14,17H,2-3,8-10,12H2,1H3,(H,22,24)
InChIKeyHNCKPMWXDCAVTC-UHFFFAOYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 46521602
N'-(4-fluorobenzoyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 46521967
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 51729832
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
N-[2-(aminomethyl)cyclohexyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119612285
1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-3-carboxamide
CID 55794397
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063464

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 24641567) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCSc4ccc(F)cc43)C2)s1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HNCKPMWXDCAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S3/c1-13-4-7-19(28-13)29(25,26)23-9-2-3-14(12-23)20(24)22-17-8-10-27-18-6-5-15(21)11-16(17)18/h4-7,11,14,17H,2-3,8-10,12H2,1H3,(H,22,24).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 454.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 24641567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).