N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide

C22H22F5N5O2S — CID 123629313

IUPACN-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide
SMILESCCCCc1cnc(C(=O)Nc2cc(F)c(F)c(C34COC(C(F)(F)F)C3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H22F5N5O2S/c1-2-3-4-11-7-30-16(8-29-11)19(33)31-12-5-13(17(24)15(23)6-12)21-10-34-18(22(25,26)27)14(21)9-35-20(28)32-21/h5-8,14,18H,2-4,9-10H2,1H3,(H2,28,32)(H,31,33)
InChIKeyRQDKETORBKFCDO-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.18
Rot. Bonds6

About N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide

N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide (PubChem CID 123629313) has the molecular formula C22H22F5N5O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide
PubChem CID123629313
Molecular FormulaC22H22F5N5O2S
Molecular Weight515.51 g/mol
Exact Mass515.14
IUPAC NameN-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide
SMILESCCCCc1cnc(C(=O)Nc2cc(F)c(F)c(C34COC(C(F)(F)F)C3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H22F5N5O2S/c1-2-3-4-11-7-30-16(8-29-11)19(33)31-12-5-13(17(24)15(23)6-12)21-10-34-18(22(25,26)27)14(21)9-35-20(28)32-21/h5-8,14,18H,2-4,9-10H2,1H3,(H2,28,32)(H,31,33)
InChIKeyRQDKETORBKFCDO-UHFFFAOYSA-N
XLogP4.18
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide 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

N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
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-[(4aS,5S,7aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide;methanol
CID 161262190
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide
CID 123877668
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68943180
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
CID 160557601
N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 75109681
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide (CID 123629313) is N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide is CCCCc1cnc(C(=O)Nc2cc(F)c(F)c(C34COC(C(F)(F)F)C3CSC(N)=N4)c2)cn1.
What is the InChIKey of N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide?
The InChIKey is RQDKETORBKFCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O2S/c1-2-3-4-11-7-30-16(8-29-11)19(33)31-12-5-13(17(24)15(23)6-12)21-10-34-18(22(25,26)27)14(21)9-35-20(28)32-21/h5-8,14,18H,2-4,9-10H2,1H3,(H2,28,32)(H,31,33).
What are the key properties of N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide?
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide is sourced from PubChem (CID 123629313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).