[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone

C17H24N2O3S — CID 7686257

IUPAC[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCCC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-14-7-8-15(17(20)18-9-3-2-4-10-18)13-16(14)19-11-5-6-12-23(19,21)22/h7-8,13H,2-6,9-12H2,1H3
InChIKeyCMFLJZRRDSVDRW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.55
Rot. Bonds2

About [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone

[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone (PubChem CID 7686257) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
PubChem CID7686257
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCCC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-14-7-8-15(17(20)18-9-3-2-4-10-18)13-16(14)19-11-5-6-12-23(19,21)22/h7-8,13H,2-6,9-12H2,1H3
InChIKeyCMFLJZRRDSVDRW-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone
CID 7517018
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
N-(4-acetamidophenyl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517052
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230
4-chloro-N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]benzamide
CID 112505577
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
CID 154827556
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517012
3-(1,1-dioxothiazinan-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 7686318
[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 7499127

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone (CID 7686257) is [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCCC2)cc1N1CCCCS1(=O)=O.
What is the InChIKey of [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone?
The InChIKey is CMFLJZRRDSVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14-7-8-15(17(20)18-9-3-2-4-10-18)13-16(14)19-11-5-6-12-23(19,21)22/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone?
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone has a molecular weight of 336.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 7686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).