N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

C23H34N4O4 — CID 140766805

IUPACN-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1c(C(NC(=O)c2ccon2)[C@H]2CCC[C@@H](C(C)(C)C)O2)c(=O)n(C2CCC2)n1C
InChIInChI=1S/C23H34N4O4/c1-14-19(22(29)27(26(14)5)15-8-6-9-15)20(24-21(28)16-12-13-30-25-16)17-10-7-11-18(31-17)23(2,3)4/h12-13,15,17-18,20H,6-11H2,1-5H3,(H,24,28)/t17-,18+,20?/m1/s1
InChIKeyCTSAYZPXCURPON-ZOVQDZKKSA-N
MW430.55 g/mol
LogP3.66
Rot. Bonds5

About N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 140766805) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID140766805
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC NameN-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1c(C(NC(=O)c2ccon2)[C@H]2CCC[C@@H](C(C)(C)C)O2)c(=O)n(C2CCC2)n1C
InChIInChI=1S/C23H34N4O4/c1-14-19(22(29)27(26(14)5)15-8-6-9-15)20(24-21(28)16-12-13-30-25-16)17-10-7-11-18(31-17)23(2,3)4/h12-13,15,17-18,20H,6-11H2,1-5H3,(H,24,28)/t17-,18+,20?/m1/s1
InChIKeyCTSAYZPXCURPON-ZOVQDZKKSA-N
XLogP3.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (CID 140766805) is N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1c(C(NC(=O)c2ccon2)[C@H]2CCC[C@@H](C(C)(C)C)O2)c(=O)n(C2CCC2)n1C.
What is the InChIKey of N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is CTSAYZPXCURPON-ZOVQDZKKSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-14-19(22(29)27(26(14)5)15-8-6-9-15)20(24-21(28)16-12-13-30-25-16)17-10-7-11-18(31-17)23(2,3)4/h12-13,15,17-18,20H,6-11H2,1-5H3,(H,24,28)/t17-,18+,20?/m1/s1.
What are the key properties of N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,6S)-6-tert-butyloxan-2-yl]-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140766805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).