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

C28H28N4O3S — CID 58451305

IUPAC1-cyclopropyl-2-[5-[5-[[hydroxy-[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]amino]-2-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethanone
SMILESCc1ccc(NC(O)N[C@@H]2C[C@H]2c2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1
InChIInChI=1S/C28H28N4O3S/c1-16-7-10-19(29-28(34)31-22-14-20(22)17-5-3-2-4-6-17)13-24(16)35-25-12-11-21-27(32-25)36-26(30-21)15-23(33)18-8-9-18/h2-7,10-13,18,20,22,28-29,31,34H,8-9,14-15H2,1H3/t20-,22+,28?/m0/s1
InChIKeyLXKCPYOFZPCRMF-FDBSDCMXSA-N
MW500.62 g/mol
LogP5.15
Rot. Bonds10

About 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

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 (PubChem CID 58451305) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-cyclopropyl-2-[5-[5-[[hydroxy-[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]amino]-2-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethanone
PubChem CID58451305
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name1-cyclopropyl-2-[5-[5-[[hydroxy-[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]amino]-2-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]ethanone
SMILESCc1ccc(NC(O)N[C@@H]2C[C@H]2c2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1
InChIInChI=1S/C28H28N4O3S/c1-16-7-10-19(29-28(34)31-22-14-20(22)17-5-3-2-4-6-17)13-24(16)35-25-12-11-21-27(32-25)36-26(30-21)15-23(33)18-8-9-18/h2-7,10-13,18,20,22,28-29,31,34H,8-9,14-15H2,1H3/t20-,22+,28?/m0/s1
InChIKeyLXKCPYOFZPCRMF-FDBSDCMXSA-N
XLogP5.15
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(O)N[C@@H]2C[C@H]2c2ccccc2)cc1Oc1ccc2nc(CC(=O)C3CC3)sc2n1.
What is the InChIKey of 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?
The InChIKey is LXKCPYOFZPCRMF-FDBSDCMXSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-16-7-10-19(29-28(34)31-22-14-20(22)17-5-3-2-4-6-17)13-24(16)35-25-12-11-21-27(32-25)36-26(30-21)15-23(33)18-8-9-18/h2-7,10-13,18,20,22,28-29,31,34H,8-9,14-15H2,1H3/t20-,22+,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.62 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58451305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).