1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one

C17H17ClN4O2S — CID 171499587

IUPAC1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)CC1c1cc(Cl)cc(-c2nccc(N)n2)c1
InChIInChI=1S/C17H17ClN4O2S/c1-2-16(23)22-5-6-25(24)10-14(22)11-7-12(9-13(18)8-11)17-20-4-3-15(19)21-17/h2-4,7-9,14H,1,5-6,10H2,(H2,19,20,21)
InChIKeyNAUJOHMLDQRHNK-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.20
Rot. Bonds3

About 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one

1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one (PubChem CID 171499587) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
PubChem CID171499587
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)CC1c1cc(Cl)cc(-c2nccc(N)n2)c1
InChIInChI=1S/C17H17ClN4O2S/c1-2-16(23)22-5-6-25(24)10-14(22)11-7-12(9-13(18)8-11)17-20-4-3-15(19)21-17/h2-4,7-9,14H,1,5-6,10H2,(H2,19,20,21)
InChIKeyNAUJOHMLDQRHNK-UHFFFAOYSA-N
XLogP2.20
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499265
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one
CID 171499263
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51346071

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one (CID 171499587) is 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one is C=CC(=O)N1CCS(=O)CC1c1cc(Cl)cc(-c2nccc(N)n2)c1.
What is the InChIKey of 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The InChIKey is NAUJOHMLDQRHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-2-16(23)22-5-6-25(24)10-14(22)11-7-12(9-13(18)8-11)17-20-4-3-15(19)21-17/h2-4,7-9,14H,1,5-6,10H2,(H2,19,20,21).
What are the key properties of 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one has a molecular weight of 376.87 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).