5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide

C26H36N4O2S — CID 70083879

IUPAC5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1
InChIInChI=1S/C26H36N4O2S/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)32-22(25(30)31)17-19-12-13-23(33-19)24(27)28/h4-5,10-13,18,22,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,22?,26+/m0/s1
InChIKeyINZQMPKIIITXTA-ILWLLMGSSA-N
MW468.67 g/mol
LogP4.85
Rot. Bonds9

About 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide

5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide (PubChem CID 70083879) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide
PubChem CID70083879
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1
InChIInChI=1S/C26H36N4O2S/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)32-22(25(30)31)17-19-12-13-23(33-19)24(27)28/h4-5,10-13,18,22,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,22?,26+/m0/s1
InChIKeyINZQMPKIIITXTA-ILWLLMGSSA-N
XLogP4.85
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide?
The IUPAC name of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide (CID 70083879) is 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide?
The canonical SMILES for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide is [H]/N=C(\N)c1ccc(CC2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1.
What is the InChIKey of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide?
The InChIKey is INZQMPKIIITXTA-ILWLLMGSSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)32-22(25(30)31)17-19-12-13-23(33-19)24(27)28/h4-5,10-13,18,22,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,22?,26+/m0/s1.
What are the key properties of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide?
5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide has a molecular weight of 468.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide is sourced from PubChem (CID 70083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).