N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide

C19H20FN5OS2 — CID 68779297

IUPACN-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
SMILESCSc1cnc(C(=O)Nc2ccc(F)c(C34CCCC3CSC(N)=N4)c2)cn1
InChIInChI=1S/C19H20FN5OS2/c1-27-16-9-22-15(8-23-16)17(26)24-12-4-5-14(20)13(7-12)19-6-2-3-11(19)10-28-18(21)25-19/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,21,25)(H,24,26)
InChIKeyQOTLFMXUTRTBHH-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.65
Rot. Bonds4

About N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide

N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide (PubChem CID 68779297) has the molecular formula C19H20FN5OS2 and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
PubChem CID68779297
Molecular FormulaC19H20FN5OS2
Molecular Weight417.54 g/mol
Exact Mass417.11
IUPAC NameN-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
SMILESCSc1cnc(C(=O)Nc2ccc(F)c(C34CCCC3CSC(N)=N4)c2)cn1
InChIInChI=1S/C19H20FN5OS2/c1-27-16-9-22-15(8-23-16)17(26)24-12-4-5-14(20)13(7-12)19-6-2-3-11(19)10-28-18(21)25-19/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,21,25)(H,24,26)
InChIKeyQOTLFMXUTRTBHH-UHFFFAOYSA-N
XLogP3.65
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526
N-[3-(2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl)-4-fluorophenyl]-6-chloropyridazine-3-carboxamide
CID 76576827
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
CID 70258875
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68586164
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
5-amino-N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 71202373
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 59621352
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The IUPAC name of 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) is N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide is CSc1cnc(C(=O)Nc2ccc(F)c(C34CCCC3CSC(N)=N4)c2)cn1.
What is the InChIKey of N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The InChIKey is QOTLFMXUTRTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS2/c1-27-16-9-22-15(8-23-16)17(26)24-12-4-5-14(20)13(7-12)19-6-2-3-11(19)10-28-18(21)25-19/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,21,25)(H,24,26).
What are the key properties of N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide is sourced from PubChem (CID 68779297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).