N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide

C17H18FN5OS — CID 44547854

IUPACN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)n(C)n1
InChIInChI=1S/C17H18FN5OS/c1-10-8-14(23(3)22-10)15(24)20-11-4-5-13(18)12(9-11)17(2)6-7-25-16(19)21-17/h4-9H,1-3H3,(H2,19,21)(H,20,24)/t17-/m0/s1
InChIKeyAPOPWCCKNBZDGX-KRWDZBQOSA-N
MW359.43 g/mol
LogP2.91
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 44547854) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID44547854
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)n(C)n1
InChIInChI=1S/C17H18FN5OS/c1-10-8-14(23(3)22-10)15(24)20-11-4-5-13(18)12(9-11)17(2)6-7-25-16(19)21-17/h4-9H,1-3H3,(H2,19,21)(H,20,24)/t17-/m0/s1
InChIKeyAPOPWCCKNBZDGX-KRWDZBQOSA-N
XLogP2.91
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 44547854) is N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)n(C)n1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is APOPWCCKNBZDGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-10-8-14(23(3)22-10)15(24)20-11-4-5-13(18)12(9-11)17(2)6-7-25-16(19)21-17/h4-9H,1-3H3,(H2,19,21)(H,20,24)/t17-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 44547854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).