N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C21H31N5O2 — CID 129330149

IUPACN-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C21H31N5O2/c1-16(27)26(13-17-10-22-15-23-11-17)18-6-5-8-25(9-7-18)14-20-24-12-19(28-20)21(2,3)4/h10-12,15,18H,5-9,13-14H2,1-4H3/t18-/m1/s1
InChIKeyAFIZIHQGKKTAQD-GOSISDBHSA-N
MW385.51 g/mol
LogP3.17
Rot. Bonds5

About N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129330149) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129330149
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C21H31N5O2/c1-16(27)26(13-17-10-22-15-23-11-17)18-6-5-8-25(9-7-18)14-20-24-12-19(28-20)21(2,3)4/h10-12,15,18H,5-9,13-14H2,1-4H3/t18-/m1/s1
InChIKeyAFIZIHQGKKTAQD-GOSISDBHSA-N
XLogP3.17
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
N-[(4R)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334325
N-[1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007698
N-[1-(1H-indol-4-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128967223
N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129331003
N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968069
N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129344352

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129330149) is N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ncc(C(C)(C)C)o2)CC1.
What is the InChIKey of N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is AFIZIHQGKKTAQD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16(27)26(13-17-10-22-15-23-11-17)18-6-5-8-25(9-7-18)14-20-24-12-19(28-20)21(2,3)4/h10-12,15,18H,5-9,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129330149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).