N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C22H32N4O3S — CID 25328524

IUPACN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H32N4O3S/c1-17-8-4-6-13-25(17)14-7-12-23-22(27)18-10-11-19-20(16-18)30(28,29)24-21-9-3-2-5-15-26(19)21/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeySZNAUUJLMQSIPN-KRWDZBQOSA-N
MW432.59 g/mol
LogP3.16
Rot. Bonds5

About N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 25328524) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25328524
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H32N4O3S/c1-17-8-4-6-13-25(17)14-7-12-23-22(27)18-10-11-19-20(16-18)30(28,29)24-21-9-3-2-5-15-26(19)21/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeySZNAUUJLMQSIPN-KRWDZBQOSA-N
XLogP3.16
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Related Compounds

3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-chloro-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(methylsulfamoyl)benzamide
CID 9473011
2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51221584
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
N-[3-(2-methylpiperidin-1-yl)propyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098882
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-methylsulfonylbenzamide
CID 9473048

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 25328524) is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is SZNAUUJLMQSIPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-17-8-4-6-13-25(17)14-7-12-23-22(27)18-10-11-19-20(16-18)30(28,29)24-21-9-3-2-5-15-26(19)21/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 25328524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).