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

C25H29N7O5S — CID 87159341

IUPAC2-[[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
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(=O)NC4CCCOC4)sc3C2)nc(OC)n1
InChIInChI=1S/C25H29N7O5S/c1-35-21-12-20(29-24(30-21)36-2)32-10-9-18-19(13-32)38-25(28-18)31-23(34)27-17-8-4-3-7-16(17)22(33)26-15-6-5-11-37-14-15/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H,26,33)(H2,27,28,31,34)
InChIKeyBKVVCILITPCFNJ-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.07
Rot. Bonds7

About 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

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 (PubChem CID 87159341) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID87159341
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Name2-[[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
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(=O)NC4CCCOC4)sc3C2)nc(OC)n1
InChIInChI=1S/C25H29N7O5S/c1-35-21-12-20(29-24(30-21)36-2)32-10-9-18-19(13-32)38-25(28-18)31-23(34)27-17-8-4-3-7-16(17)22(33)26-15-6-5-11-37-14-15/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H,26,33)(H2,27,28,31,34)
InChIKeyBKVVCILITPCFNJ-UHFFFAOYSA-N
XLogP3.07
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-piperidin-4-ylbenzamide
CID 87159118
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
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-(2-isocyanopropan-2-yl)benzamide
CID 87159065
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
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
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
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCc3nc(NC(=O)Nc4ccccc4C(=O)NC4CCCOC4)sc3C2)nc(OC)n1.
What is the InChIKey of 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?
The InChIKey is BKVVCILITPCFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-35-21-12-20(29-24(30-21)36-2)32-10-9-18-19(13-32)38-25(28-18)31-23(34)27-17-8-4-3-7-16(17)22(33)26-15-6-5-11-37-14-15/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H,26,33)(H2,27,28,31,34).
What are the key properties of 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?
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 has a molecular weight of 539.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87159341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).