benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate

C20H22N2O2S — CID 11002726

IUPACbenzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate
SMILESCN(C)[C@@H]1N=C(c2ccccc2)SC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-22(2)18-17(20(23)24-13-15-9-5-3-6-10-15)14-25-19(21-18)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyDSZIKZAJVSWCFT-MSOLQXFVSA-N
MW354.47 g/mol
LogP3.43
Rot. Bonds5

About benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate

benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate (PubChem CID 11002726) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate
PubChem CID11002726
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Namebenzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate
SMILESCN(C)[C@@H]1N=C(c2ccccc2)SC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-22(2)18-17(20(23)24-13-15-9-5-3-6-10-15)14-25-19(21-18)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyDSZIKZAJVSWCFT-MSOLQXFVSA-N
XLogP3.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl 2-(1-methyltriazol-4-yl)cyclopropane-1-carboxylate
CID 126754002
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate?
The IUPAC name of benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate (CID 11002726) is benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate.
What is the SMILES notation for benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate?
The canonical SMILES for benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate is CN(C)[C@@H]1N=C(c2ccccc2)SC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate?
The InChIKey is DSZIKZAJVSWCFT-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-22(2)18-17(20(23)24-13-15-9-5-3-6-10-15)14-25-19(21-18)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate?
benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 11002726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).