3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

C23H26N6O3 — CID 168846625

IUPAC3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1cncnc1-c1ccc(NC(=O)[C@H](c2nocc2C(N)=O)C2CCC(C)CC2)nc1
InChIInChI=1S/C23H26N6O3/c1-13-3-5-15(6-4-13)19(21-17(22(24)30)11-32-29-21)23(31)28-18-8-7-16(10-26-18)20-14(2)9-25-12-27-20/h7-13,15,19H,3-6H2,1-2H3,(H2,24,30)(H,26,28,31)/t13?,15?,19-/m0/s1
InChIKeyYCEFTXLITXNSLV-XBMPDCEQSA-N
MW434.50 g/mol
LogP3.48
Rot. Bonds6

About 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 168846625) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID168846625
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1cncnc1-c1ccc(NC(=O)[C@H](c2nocc2C(N)=O)C2CCC(C)CC2)nc1
InChIInChI=1S/C23H26N6O3/c1-13-3-5-15(6-4-13)19(21-17(22(24)30)11-32-29-21)23(31)28-18-8-7-16(10-26-18)20-14(2)9-25-12-27-20/h7-13,15,19H,3-6H2,1-2H3,(H2,24,30)(H,26,28,31)/t13?,15?,19-/m0/s1
InChIKeyYCEFTXLITXNSLV-XBMPDCEQSA-N
XLogP3.48
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 168846625) is 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is Cc1cncnc1-c1ccc(NC(=O)[C@H](c2nocc2C(N)=O)C2CCC(C)CC2)nc1.
What is the InChIKey of 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is YCEFTXLITXNSLV-XBMPDCEQSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-13-3-5-15(6-4-13)19(21-17(22(24)30)11-32-29-21)23(31)28-18-8-7-16(10-26-18)20-14(2)9-25-12-27-20/h7-13,15,19H,3-6H2,1-2H3,(H2,24,30)(H,26,28,31)/t13?,15?,19-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168846625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).