1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C21H22N6O4S — CID 87159321

IUPAC1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(C)=O)sc3C2)nc(OC)n1
InChIInChI=1S/C21H22N6O4S/c1-12(28)13-6-4-5-7-14(13)22-19(29)26-21-23-15-8-9-27(11-16(15)32-21)17-10-18(30-2)25-20(24-17)31-3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,23,26,29)
InChIKeyRVFITNDTHNXXEX-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.36
Rot. Bonds6

About 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 87159321) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
PubChem CID87159321
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(C)=O)sc3C2)nc(OC)n1
InChIInChI=1S/C21H22N6O4S/c1-12(28)13-6-4-5-7-14(13)22-19(29)26-21-23-15-8-9-27(11-16(15)32-21)17-10-18(30-2)25-20(24-17)31-3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,23,26,29)
InChIKeyRVFITNDTHNXXEX-UHFFFAOYSA-N
XLogP3.36
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87159278
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-piperidin-4-ylbenzamide
CID 87159118
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide
CID 87159065
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(oxan-3-yl)benzamide
CID 87159341
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(3-methoxyphenyl)urea
CID 58440883
(2R)-N-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-hydroxy-2-phenylacetamide
CID 58441018
4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid
CID 87159317
3-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-ethylpyridine-4-carboxamide
CID 87159095
1-cyclohexyl-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 58440875
2-[[5-(3,5-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 87074288
N-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 58441012
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(3-morpholin-4-yl-3-oxopropyl)urea
CID 58441151

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The IUPAC name of 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 87159321) is 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.
What is the SMILES notation for 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The canonical SMILES for 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is COc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(C)=O)sc3C2)nc(OC)n1.
What is the InChIKey of 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The InChIKey is RVFITNDTHNXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-12(28)13-6-4-5-7-14(13)22-19(29)26-21-23-15-8-9-27(11-16(15)32-21)17-10-18(30-2)25-20(24-17)31-3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,23,26,29).
What are the key properties of 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 454.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 87159321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).