(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide

C23H30N6O2 — CID 69151706

IUPAC(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(c1conc1-c1ccc(N2CCNCC2)cc1)C1(C#N)CC1
InChIInChI=1S/C23H30N6O2/c1-16(2)13-19(22(25)30)29(23(15-24)7-8-23)20-14-31-27-21(20)17-3-5-18(6-4-17)28-11-9-26-10-12-28/h3-6,14,16,19,26H,7-13H2,1-2H3,(H2,25,30)/t19-/m0/s1
InChIKeyQNLNCCMXLXBWDM-IBGZPJMESA-N
MW422.53 g/mol
LogP2.51
Rot. Bonds8

About (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide

(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide (PubChem CID 69151706) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide
PubChem CID69151706
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(c1conc1-c1ccc(N2CCNCC2)cc1)C1(C#N)CC1
InChIInChI=1S/C23H30N6O2/c1-16(2)13-19(22(25)30)29(23(15-24)7-8-23)20-14-31-27-21(20)17-3-5-18(6-4-17)28-11-9-26-10-12-28/h3-6,14,16,19,26H,7-13H2,1-2H3,(H2,25,30)/t19-/m0/s1
InChIKeyQNLNCCMXLXBWDM-IBGZPJMESA-N
XLogP2.51
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide (CID 69151706) is (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(c1conc1-c1ccc(N2CCNCC2)cc1)C1(C#N)CC1.
What is the InChIKey of (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide?
The InChIKey is QNLNCCMXLXBWDM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16(2)13-19(22(25)30)29(23(15-24)7-8-23)20-14-31-27-21(20)17-3-5-18(6-4-17)28-11-9-26-10-12-28/h3-6,14,16,19,26H,7-13H2,1-2H3,(H2,25,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide?
(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide has a molecular weight of 422.53 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 69151706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).