N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23N3O2 — CID 96550308

IUPACN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cccnc1[C@@H](NC(=O)c1noc2c1CCCC2)C(C)C
InChIInChI=1S/C18H23N3O2/c1-11(2)15(16-12(3)7-6-10-19-16)20-18(22)17-13-8-4-5-9-14(13)23-21-17/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyIIPJHHSDXOTEEX-HNNXBMFYSA-N
MW313.40 g/mol
LogP3.38
Rot. Bonds4

About N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 96550308) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID96550308
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cccnc1[C@@H](NC(=O)c1noc2c1CCCC2)C(C)C
InChIInChI=1S/C18H23N3O2/c1-11(2)15(16-12(3)7-6-10-19-16)20-18(22)17-13-8-4-5-9-14(13)23-21-17/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyIIPJHHSDXOTEEX-HNNXBMFYSA-N
XLogP3.38
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 96550308) is N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1cccnc1[C@@H](NC(=O)c1noc2c1CCCC2)C(C)C.
What is the InChIKey of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is IIPJHHSDXOTEEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11(2)15(16-12(3)7-6-10-19-16)20-18(22)17-13-8-4-5-9-14(13)23-21-17/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 96550308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).