N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide

C25H40N4O3 — CID 130191190

IUPACN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc(C2(C(=O)NCC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)CCCCC2)on1
InChIInChI=1S/C25H40N4O3/c1-17-12-21(32-28-17)25(10-6-5-7-11-25)23(31)26-15-18-13-19-8-9-20(14-18)29(19)16-22(30)27-24(2,3)4/h12,18-20H,5-11,13-16H2,1-4H3,(H,26,31)(H,27,30)/t18?,19-,20+
InChIKeyJUGWZJPYKKCVTF-IHWFROFDSA-N
MW444.62 g/mol
LogP3.46
Rot. Bonds6

About N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 130191190) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide
PubChem CID130191190
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc(C2(C(=O)NCC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)CCCCC2)on1
InChIInChI=1S/C25H40N4O3/c1-17-12-21(32-28-17)25(10-6-5-7-11-25)23(31)26-15-18-13-19-8-9-20(14-18)29(19)16-22(30)27-24(2,3)4/h12,18-20H,5-11,13-16H2,1-4H3,(H,26,31)(H,27,30)/t18?,19-,20+
InChIKeyJUGWZJPYKKCVTF-IHWFROFDSA-N
XLogP3.46
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide (CID 130191190) is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide is Cc1cc(C2(C(=O)NCC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)CCCCC2)on1.
What is the InChIKey of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is JUGWZJPYKKCVTF-IHWFROFDSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-17-12-21(32-28-17)25(10-6-5-7-11-25)23(31)26-15-18-13-19-8-9-20(14-18)29(19)16-22(30)27-24(2,3)4/h12,18-20H,5-11,13-16H2,1-4H3,(H,26,31)(H,27,30)/t18?,19-,20+.
What are the key properties of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide?
N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 130191190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).