(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone

C16H21NO3S — CID 110766740

IUPAC(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3c(c2)CCCS3(=O)=O)C1
InChIInChI=1S/C16H21NO3S/c1-12-4-2-8-17(11-12)16(18)14-6-7-15-13(10-14)5-3-9-21(15,19)20/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeySQMNKYFCLFRZGQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.28
Rot. Bonds1

About (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 110766740) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone
PubChem CID110766740
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3c(c2)CCCS3(=O)=O)C1
InChIInChI=1S/C16H21NO3S/c1-12-4-2-8-17(11-12)16(18)14-6-7-15-13(10-14)5-3-9-21(15,19)20/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeySQMNKYFCLFRZGQ-UHFFFAOYSA-N
XLogP2.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[4-amino-3-(trifluoromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 62155715
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
(9-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 20873715
1-ethyl-5-(3-methylpiperidine-1-carbonyl)-3H-indol-2-one
CID 53014651
(3-aminopiperidin-1-yl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 61298118

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone (CID 110766740) is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc3c(c2)CCCS3(=O)=O)C1.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SQMNKYFCLFRZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-4-2-8-17(11-12)16(18)14-6-7-15-13(10-14)5-3-9-21(15,19)20/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone?
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 307.41 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 110766740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).