N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide

C20H18F2N4OS — CID 59250968

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)/t20-/m0/s1
InChIKeyGARAICGSKAAZGK-FQEVSTJZSA-N
MW400.45 g/mol
LogP4.37
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 59250968) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID59250968
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)/t20-/m0/s1
InChIKeyGARAICGSKAAZGK-FQEVSTJZSA-N
XLogP4.37
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide (CID 59250968) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2F)CCSC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is GARAICGSKAAZGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)/t20-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 59250968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).