N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C17H18FN5O2S2 — CID 59250447

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@]1(c2cc(NC(=O)CSc3nccc(=O)[nH]3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C17H18FN5O2S2/c1-17(5-7-26-15(19)23-17)11-8-10(2-3-12(11)18)21-14(25)9-27-16-20-6-4-13(24)22-16/h2-4,6,8H,5,7,9H2,1H3,(H2,19,23)(H,21,25)(H,20,22,24)/t17-/m0/s1
InChIKeyOPSUNBGKOLQZFQ-KRWDZBQOSA-N
MW407.50 g/mol
LogP2.31
Rot. Bonds5

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 59250447) has the molecular formula C17H18FN5O2S2 and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID59250447
Molecular FormulaC17H18FN5O2S2
Molecular Weight407.50 g/mol
Exact Mass407.09
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@]1(c2cc(NC(=O)CSc3nccc(=O)[nH]3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C17H18FN5O2S2/c1-17(5-7-26-15(19)23-17)11-8-10(2-3-12(11)18)21-14(25)9-27-16-20-6-4-13(24)22-16/h2-4,6,8H,5,7,9H2,1H3,(H2,19,23)(H,21,25)(H,20,22,24)/t17-/m0/s1
InChIKeyOPSUNBGKOLQZFQ-KRWDZBQOSA-N
XLogP2.31
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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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]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 59250447) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@@]1(c2cc(NC(=O)CSc3nccc(=O)[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]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OPSUNBGKOLQZFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN5O2S2/c1-17(5-7-26-15(19)23-17)11-8-10(2-3-12(11)18)21-14(25)9-27-16-20-6-4-13(24)22-16/h2-4,6,8H,5,7,9H2,1H3,(H2,19,23)(H,21,25)(H,20,22,24)/t17-/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]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 59250447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).