3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide

C17H16ClFN4OS — CID 164625029

IUPAC3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide
SMILESC[C@@]1(c2cc(C(=O)Nc3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-10(2-4-13(12)19)15(24)22-14-5-3-11(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyCWUAHLMMBWNMDR-KRWDZBQOSA-N
MW378.86 g/mol
LogP3.79
Rot. Bonds3

About 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide

3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide (PubChem CID 164625029) has the molecular formula C17H16ClFN4OS and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide
PubChem CID164625029
Molecular FormulaC17H16ClFN4OS
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide
SMILESC[C@@]1(c2cc(C(=O)Nc3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-10(2-4-13(12)19)15(24)22-14-5-3-11(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyCWUAHLMMBWNMDR-KRWDZBQOSA-N
XLogP3.79
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide?
The IUPAC name of 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide (CID 164625029) is 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide?
The canonical SMILES for 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide is C[C@@]1(c2cc(C(=O)Nc3ccc(Cl)cn3)ccc2F)CCSC(N)=N1.
What is the InChIKey of 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide?
The InChIKey is CWUAHLMMBWNMDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-10(2-4-13(12)19)15(24)22-14-5-3-11(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide?
3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide has a molecular weight of 378.86 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-N-(5-chloro-2-pyridinyl)-4-fluorobenzamide is sourced from PubChem (CID 164625029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).