N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C19H19F2N5O2S — CID 95182103

IUPACN-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESC[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1
InChIInChI=1S/C19H19F2N5O2S/c1-11-3-2-6-25(8-11)19-24-17-16(29-19)18(28)26(10-22-17)9-15(27)23-14-7-12(20)4-5-13(14)21/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,23,27)/t11-/m0/s1
InChIKeyVDYAPJJYEMSTGM-NSHDSACASA-N
MW419.46 g/mol
LogP3.01
Rot. Bonds4

About N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 95182103) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID95182103
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESC[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1
InChIInChI=1S/C19H19F2N5O2S/c1-11-3-2-6-25(8-11)19-24-17-16(29-19)18(28)26(10-22-17)9-15(27)23-14-7-12(20)4-5-13(14)21/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,23,27)/t11-/m0/s1
InChIKeyVDYAPJJYEMSTGM-NSHDSACASA-N
XLogP3.01
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391210
N-(4-fluorophenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363498
N-(2-methoxyphenyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182024
N-[(4-fluorophenyl)methyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182097
2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182085
2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182084
N-(2,4-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363482
1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391166
N-(3-methylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182058
2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51363496
N-(4-methoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363497
N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182105

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 95182103) is N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is VDYAPJJYEMSTGM-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-11-3-2-6-25(8-11)19-24-17-16(29-19)18(28)26(10-22-17)9-15(27)23-14-7-12(20)4-5-13(14)21/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,23,27)/t11-/m0/s1.
What are the key properties of N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 95182103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).