2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C17H24N2O2S — CID 100897569

IUPAC2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCS[C@@H]3COCC[C@H]32)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)10-18-17(20)11-19-7-9-22-16-12-21-8-6-15(16)19/h2-5,15-16H,6-12H2,1H3,(H,18,20)/t15-,16-/m1/s1
InChIKeySTEOBCHBEJRURK-HZPDHXFCSA-N
MW320.46 g/mol
LogP1.82
Rot. Bonds4

About 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 100897569) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID100897569
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCS[C@@H]3COCC[C@H]32)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)10-18-17(20)11-19-7-9-22-16-12-21-8-6-15(16)19/h2-5,15-16H,6-12H2,1H3,(H,18,20)/t15-,16-/m1/s1
InChIKeySTEOBCHBEJRURK-HZPDHXFCSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56501460
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119928642
N-[(4-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943434
2-[(3S)-3-aminopyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119933946
2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 75921586
2-[2-(aminomethyl)morpholin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 114395245
N-[(4-methylphenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 9473849
N-cyclopropyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]morpholine-2-carboxamide
CID 163352376
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 127600781
2-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616915
2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 96549660

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 100897569) is 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2CCS[C@@H]3COCC[C@H]32)cc1.
What is the InChIKey of 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is STEOBCHBEJRURK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-2-4-14(5-3-13)10-18-17(20)11-19-7-9-22-16-12-21-8-6-15(16)19/h2-5,15-16H,6-12H2,1H3,(H,18,20)/t15-,16-/m1/s1.
What are the key properties of 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 320.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 100897569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).