tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline

C19H28FN3O2S — CID 143834695

IUPACtert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline
SMILESC/N=C1/NC2(c3cc(N)ccc3F)CCCC2CS1.CC(C)(C)OC=O
InChIInChI=1S/C14H18FN3S.C5H10O2/c1-17-13-18-14(6-2-3-9(14)8-19-13)11-7-10(16)4-5-12(11)15;1-5(2,3)7-4-6/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,18);4H,1-3H3
InChIKeyDXKZERZCYJFNDU-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline

tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline (PubChem CID 143834695) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline.

Molecular Properties

Compound Nametert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline
PubChem CID143834695
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC Nametert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline
SMILESC/N=C1/NC2(c3cc(N)ccc3F)CCCC2CS1.CC(C)(C)OC=O
InChIInChI=1S/C14H18FN3S.C5H10O2/c1-17-13-18-14(6-2-3-9(14)8-19-13)11-7-10(16)4-5-12(11)15;1-5(2,3)7-4-6/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,18);4H,1-3H3
InChIKeyDXKZERZCYJFNDU-UHFFFAOYSA-N
XLogP3.68
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
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
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate
CID 118281802
3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline
CID 163824585
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
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
CID 143834764
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 158165593
tert-butyl formate;ethane
CID 175326717
[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279295

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline?
The IUPAC name of tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline (CID 143834695) is tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline.
What is the SMILES notation for tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline?
The canonical SMILES for tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline is C/N=C1/NC2(c3cc(N)ccc3F)CCCC2CS1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline?
The InChIKey is DXKZERZCYJFNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S.C5H10O2/c1-17-13-18-14(6-2-3-9(14)8-19-13)11-7-10(16)4-5-12(11)15;1-5(2,3)7-4-6/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,18);4H,1-3H3.
What are the key properties of tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline?
tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline has a molecular weight of 381.52 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline is sourced from PubChem (CID 143834695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).