(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H26N2O2 — CID 40622051

IUPAC(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C1
InChIInChI=1S/C19H26N2O2/c1-11-2-3-16-15(4-11)17(21-23-16)18(22)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyBCMBVKFXMGGDLO-NZWMYCLXSA-N
MW314.43 g/mol
LogP3.50
Rot. Bonds2

About (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 40622051) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID40622051
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C1
InChIInChI=1S/C19H26N2O2/c1-11-2-3-16-15(4-11)17(21-23-16)18(22)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyBCMBVKFXMGGDLO-NZWMYCLXSA-N
XLogP3.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
CID 146099739
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660417
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51391918
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
(5R)-N-[(2-methoxyphenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056659
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056700
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 40622051) is (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is C[C@H]1CCc2onc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C1.
What is the InChIKey of (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is BCMBVKFXMGGDLO-NZWMYCLXSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-11-2-3-16-15(4-11)17(21-23-16)18(22)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1.
What are the key properties of (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 40622051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).