tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate

C19H26ClN3O2S — CID 147257308

IUPACtert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(N)cc(Cl)c3)CCC[C@H]2CS1
InChIInChI=1S/C19H26ClN3O2S/c1-18(2,3)25-17(24)23(4)16-22-19(7-5-6-12(19)11-26-16)13-8-14(20)10-15(21)9-13/h8-10,12H,5-7,11,21H2,1-4H3/t12-,19-/m0/s1
InChIKeyCNWMESNZCXBBIA-BUXKBTBVSA-N
MW395.96 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate

tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate (PubChem CID 147257308) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate
PubChem CID147257308
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Nametert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(N)cc(Cl)c3)CCC[C@H]2CS1
InChIInChI=1S/C19H26ClN3O2S/c1-18(2,3)25-17(24)23(4)16-22-19(7-5-6-12(19)11-26-16)13-8-14(20)10-15(21)9-13/h8-10,12H,5-7,11,21H2,1-4H3/t12-,19-/m0/s1
InChIKeyCNWMESNZCXBBIA-BUXKBTBVSA-N
XLogP4.89
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate (CID 147257308) is tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(N)cc(Cl)c3)CCC[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate?
The InChIKey is CNWMESNZCXBBIA-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H26ClN3O2S/c1-18(2,3)25-17(24)23(4)16-22-19(7-5-6-12(19)11-26-16)13-8-14(20)10-15(21)9-13/h8-10,12H,5-7,11,21H2,1-4H3/t12-,19-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate?
tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate has a molecular weight of 395.96 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 147257308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).