N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide

C27H33N3O3 — CID 53103540

IUPACN-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCC(C)C)CC4)ccc3o2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)10-13-28-25(31)16-20-11-14-30(15-12-20)27(32)22-8-9-24-23(17-22)29-26(33-24)21-6-4-19(3)5-7-21/h4-9,17-18,20H,10-16H2,1-3H3,(H,28,31)
InChIKeyUPYKPQSZRZWGOF-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.21
Rot. Bonds7

About N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide

N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide (PubChem CID 53103540) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
PubChem CID53103540
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCC(C)C)CC4)ccc3o2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)10-13-28-25(31)16-20-11-14-30(15-12-20)27(32)22-8-9-24-23(17-22)29-26(33-24)21-6-4-19(3)5-7-21/h4-9,17-18,20H,10-16H2,1-3H3,(H,28,31)
InChIKeyUPYKPQSZRZWGOF-UHFFFAOYSA-N
XLogP5.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide (CID 53103540) is N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide is Cc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCC(C)C)CC4)ccc3o2)cc1.
What is the InChIKey of N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide?
The InChIKey is UPYKPQSZRZWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)10-13-28-25(31)16-20-11-14-30(15-12-20)27(32)22-8-9-24-23(17-22)29-26(33-24)21-6-4-19(3)5-7-21/h4-9,17-18,20H,10-16H2,1-3H3,(H,28,31).
What are the key properties of N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide?
N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 53103540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).