1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea

C25H22N4O3S — CID 58451250

IUPAC1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1
InChIInChI=1S/C25H22N4O3S/c1-15-7-10-18(27-25(31)26-17-5-3-2-4-6-17)13-21(15)32-22-12-11-19-24(29-22)33-23(28-19)14-20(30)16-8-9-16/h2-7,10-13,16H,8-9,14H2,1H3,(H2,26,27,31)
InChIKeyJVWPVFYAQZWIKM-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.96
Rot. Bonds7

About 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea

1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea (PubChem CID 58451250) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea
PubChem CID58451250
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1
InChIInChI=1S/C25H22N4O3S/c1-15-7-10-18(27-25(31)26-17-5-3-2-4-6-17)13-21(15)32-22-12-11-19-24(29-22)33-23(28-19)14-20(30)16-8-9-16/h2-7,10-13,16H,8-9,14H2,1H3,(H2,26,27,31)
InChIKeyJVWPVFYAQZWIKM-UHFFFAOYSA-N
XLogP5.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-2-[5-[5-[[hydroxy-[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]amino]-2-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethanone
CID 58451305
N-[5-[5-[[hydroxy-(2-phenylethylamino)methyl]amino]-2-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 88907087
N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 164947896
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide
CID 59506940
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
CID 87446075
N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46209419
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366
2-(cyclopropylmethylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119725688
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646044
N-[4-methyl-3-[(4-methyl-2-pyridinyl)oxy]phenyl]piperidine-3-carboxamide
CID 119891511
N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86646004
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea?
The IUPAC name of 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea (CID 58451250) is 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea is Cc1ccc(NC(=O)Nc2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1.
What is the InChIKey of 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea?
The InChIKey is JVWPVFYAQZWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-7-10-18(27-25(31)26-17-5-3-2-4-6-17)13-21(15)32-22-12-11-19-24(29-22)33-23(28-19)14-20(30)16-8-9-16/h2-7,10-13,16H,8-9,14H2,1H3,(H2,26,27,31).
What are the key properties of 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea?
1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea has a molecular weight of 458.54 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-cyclopropyl-2-oxoethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]-3-phenylurea is sourced from PubChem (CID 58451250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).