3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide

C22H28N4O3S — CID 124994479

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide
SMILESCN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)[C@H]1CCCN(c2ccccn2)C1
InChIInChI=1S/C22H28N4O3S/c1-24(20-10-7-13-25(17-20)21-11-2-3-12-23-21)22(27)18-8-6-9-19(16-18)26-14-4-5-15-30(26,28)29/h2-3,6,8-9,11-12,16,20H,4-5,7,10,13-15,17H2,1H3/t20-/m0/s1
InChIKeyQFABRNOAJZHGER-FQEVSTJZSA-N
MW428.56 g/mol
LogP2.75
Rot. Bonds4

About 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide

3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide (PubChem CID 124994479) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide
PubChem CID124994479
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide
SMILESCN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)[C@H]1CCCN(c2ccccn2)C1
InChIInChI=1S/C22H28N4O3S/c1-24(20-10-7-13-25(17-20)21-11-2-3-12-23-21)22(27)18-8-6-9-19(16-18)26-14-4-5-15-30(26,28)29/h2-3,6,8-9,11-12,16,20H,4-5,7,10,13-15,17H2,1H3/t20-/m0/s1
InChIKeyQFABRNOAJZHGER-FQEVSTJZSA-N
XLogP2.75
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 110295552
N-methyl-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]cyclopentanecarboxamide
CID 124952652
N,6-dimethyl-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]pyridine-2-carboxamide
CID 124981919
N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]-1H-indole-2-carboxamide
CID 125008427
N,1,3-trimethyl-2,6-dioxo-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]pyrimidine-4-carboxamide
CID 124974957
N,1,3-trimethyl-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]pyrazole-4-carboxamide
CID 124986213
N,1,3-trimethyl-N-(1-pyridin-2-ylpiperidin-3-yl)pyrazole-4-carboxamide
CID 110107211
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
N,6-dimethyl-2-oxo-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]-1H-pyrimidine-4-carboxamide
CID 124974314
5-fluoro-2-methoxy-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide
CID 124952867
3-cyano-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091375
3-ethyl-N,5-dimethyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]-1,2-oxazole-4-carboxamide
CID 125005100

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide (CID 124994479) is 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide is CN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)[C@H]1CCCN(c2ccccn2)C1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide?
The InChIKey is QFABRNOAJZHGER-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-24(20-10-7-13-25(17-20)21-11-2-3-12-23-21)22(27)18-8-6-9-19(16-18)26-14-4-5-15-30(26,28)29/h2-3,6,8-9,11-12,16,20H,4-5,7,10,13-15,17H2,1H3/t20-/m0/s1.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide?
3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide has a molecular weight of 428.56 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 124994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).