tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate

C25H26FN5O3S — CID 143834714

IUPACtert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)CCCC2CS1
InChIInChI=1S/C25H26FN5O3S/c1-24(2,3)34-23(33)30-22-31-25(10-4-5-16(25)14-35-22)18-11-17(7-8-19(18)26)29-21(32)20-9-6-15(12-27)13-28-20/h6-9,11,13,16H,4-5,10,14H2,1-3H3,(H,29,32)(H,30,31,33)/t16?,25-/m0/s1
InChIKeyHEYDVRYEHYPIDE-JIKORUOASA-N
MW495.58 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate (PubChem CID 143834714) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
PubChem CID143834714
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Nametert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)CCCC2CS1
InChIInChI=1S/C25H26FN5O3S/c1-24(2,3)34-23(33)30-22-31-25(10-4-5-16(25)14-35-22)18-11-17(7-8-19(18)26)29-21(32)20-9-6-15(12-27)13-28-20/h6-9,11,13,16H,4-5,10,14H2,1-3H3,(H,29,32)(H,30,31,33)/t16?,25-/m0/s1
InChIKeyHEYDVRYEHYPIDE-JIKORUOASA-N
XLogP4.97
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
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
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate
CID 87178186
[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate
CID 76550590
N-[3-[(4aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67217181
N-[3-[(4aS,5S,8aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 45279684
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 86762787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate (CID 143834714) is tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)CCCC2CS1.
What is the InChIKey of tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?
The InChIKey is HEYDVRYEHYPIDE-JIKORUOASA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-24(2,3)34-23(33)30-22-31-25(10-4-5-16(25)14-35-22)18-11-17(7-8-19(18)26)29-21(32)20-9-6-15(12-27)13-28-20/h6-9,11,13,16H,4-5,10,14H2,1-3H3,(H,29,32)(H,30,31,33)/t16?,25-/m0/s1.
What are the key properties of tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 143834714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).