tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate

C20H27FN4O5S — CID 118281852

IUPACtert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate
SMILESCO[C@H]1CC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@]2(N)C1
InChIInChI=1S/C20H27FN4O5S/c1-18(2,3)30-17(26)23-16-24-20(14-9-12(25(27)28)5-6-15(14)21)8-7-13(29-4)10-19(20,22)11-31-16/h5-6,9,13H,7-8,10-11,22H2,1-4H3,(H,23,24,26)/t13-,19+,20+/m0/s1
InChIKeyFXEATYOKRDXPIW-CJMONDIMSA-N
MW454.52 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate

tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate (PubChem CID 118281852) has the molecular formula C20H27FN4O5S and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate
PubChem CID118281852
Molecular FormulaC20H27FN4O5S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Nametert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate
SMILESCO[C@H]1CC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@]2(N)C1
InChIInChI=1S/C20H27FN4O5S/c1-18(2,3)30-17(26)23-16-24-20(14-9-12(25(27)28)5-6-15(14)21)8-7-13(29-4)10-19(20,22)11-31-16/h5-6,9,13H,7-8,10-11,22H2,1-4H3,(H,23,24,26)/t13-,19+,20+/m0/s1
InChIKeyFXEATYOKRDXPIW-CJMONDIMSA-N
XLogP3.45
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70849419
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
CID 70915925
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-[(4aR,8aS)-8a-(2-methyl-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58406050
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate (CID 118281852) is tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate is CO[C@H]1CC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@]2(N)C1.
What is the InChIKey of tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate?
The InChIKey is FXEATYOKRDXPIW-CJMONDIMSA-N. The full InChI is InChI=1S/C20H27FN4O5S/c1-18(2,3)30-17(26)23-16-24-20(14-9-12(25(27)28)5-6-15(14)21)8-7-13(29-4)10-19(20,22)11-31-16/h5-6,9,13H,7-8,10-11,22H2,1-4H3,(H,23,24,26)/t13-,19+,20+/m0/s1.
What are the key properties of tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate?
tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate has a molecular weight of 454.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate is sourced from PubChem (CID 118281852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).