N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide

C22H31N5O2 — CID 163124244

IUPACN-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@@H](Cc3nnc(C)o3)C[C@H]2C(C)C)cn1
InChIInChI=1S/C22H31N5O2/c1-13(2)20-9-17(10-22-27-26-16(5)29-22)14(3)8-18(20)11-23-19-6-7-21(24-12-19)25-15(4)28/h6-8,12-13,17-18,20,23H,9-11H2,1-5H3,(H,24,25,28)/t17-,18+,20+/m1/s1
InChIKeyCQJPBUUZRWAASM-HBFSDRIKSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds7

About N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide

N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide (PubChem CID 163124244) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide
PubChem CID163124244
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@@H](Cc3nnc(C)o3)C[C@H]2C(C)C)cn1
InChIInChI=1S/C22H31N5O2/c1-13(2)20-9-17(10-22-27-26-16(5)29-22)14(3)8-18(20)11-23-19-6-7-21(24-12-19)25-15(4)28/h6-8,12-13,17-18,20,23H,9-11H2,1-5H3,(H,24,25,28)/t17-,18+,20+/m1/s1
InChIKeyCQJPBUUZRWAASM-HBFSDRIKSA-N
XLogP4.24
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide (CID 163124244) is N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@@H](Cc3nnc(C)o3)C[C@H]2C(C)C)cn1.
What is the InChIKey of N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide?
The InChIKey is CQJPBUUZRWAASM-HBFSDRIKSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-13(2)20-9-17(10-22-27-26-16(5)29-22)14(3)8-18(20)11-23-19-6-7-21(24-12-19)25-15(4)28/h6-8,12-13,17-18,20,23H,9-11H2,1-5H3,(H,24,25,28)/t17-,18+,20+/m1/s1.
What are the key properties of N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide?
N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide is sourced from PubChem (CID 163124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).