N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C22H31N3O3S — CID 92710369

IUPACN-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C(=O)NCCCN2CCCC[C@@H]2C)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C22H31N3O3S/c1-16-7-8-18(14-19(16)24-22(27)20-15-29-13-12-28-20)21(26)23-9-5-11-25-10-4-3-6-17(25)2/h7-8,14-15,17H,3-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyNZNPYBIXDOHCND-KRWDZBQOSA-N
MW417.58 g/mol
LogP3.53
Rot. Bonds7

About N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 92710369) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID92710369
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C(=O)NCCCN2CCCC[C@@H]2C)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C22H31N3O3S/c1-16-7-8-18(14-19(16)24-22(27)20-15-29-13-12-28-20)21(26)23-9-5-11-25-10-4-3-6-17(25)2/h7-8,14-15,17H,3-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyNZNPYBIXDOHCND-KRWDZBQOSA-N
XLogP3.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-5-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 92710368
N-[2-methyl-5-(2-morpholin-4-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955162
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955094
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955111
4-methyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 9472673
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
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
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 92710369) is N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccc(C(=O)NCCCN2CCCC[C@@H]2C)cc1NC(=O)C1=CSCCO1.
What is the InChIKey of N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is NZNPYBIXDOHCND-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-7-8-18(14-19(16)24-22(27)20-15-29-13-12-28-20)21(26)23-9-5-11-25-10-4-3-6-17(25)2/h7-8,14-15,17H,3-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 92710369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).