(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H35N3O4 — CID 92626538

IUPAC(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOCCN(C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C22H35N3O4/c1-15(26)24-10-8-17(9-11-24)25(12-13-28-5)21(27)20-18-14-16(22(2,3)4)6-7-19(18)29-23-20/h16-17H,6-14H2,1-5H3/t16-/m0/s1
InChIKeyQLENNDPCLILTDA-INIZCTEOSA-N
MW405.54 g/mol
LogP2.93
Rot. Bonds5

About (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 92626538) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID92626538
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOCCN(C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C22H35N3O4/c1-15(26)24-10-8-17(9-11-24)25(12-13-28-5)21(27)20-18-14-16(22(2,3)4)6-7-19(18)29-23-20/h16-17H,6-14H2,1-5H3/t16-/m0/s1
InChIKeyQLENNDPCLILTDA-INIZCTEOSA-N
XLogP2.93
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 92626538) is (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COCCN(C(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2)C1CCN(C(C)=O)CC1.
What is the InChIKey of (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is QLENNDPCLILTDA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-15(26)24-10-8-17(9-11-24)25(12-13-28-5)21(27)20-18-14-16(22(2,3)4)6-7-19(18)29-23-20/h16-17H,6-14H2,1-5H3/t16-/m0/s1.
What are the key properties of (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 92626538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).