5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide

C26H36N4O2S — CID 20947637

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C26H36N4O2S/c31-26(24-9-10-25(33-24)30-19-20-32-23-8-3-2-7-22(23)30)27-13-6-14-28-17-11-21(12-18-28)29-15-4-1-5-16-29/h2-3,7-10,21H,1,4-6,11-20H2,(H,27,31)
InChIKeyMTYHZILKUHFQLZ-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.35
Rot. Bonds7

About 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide (PubChem CID 20947637) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide
PubChem CID20947637
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C26H36N4O2S/c31-26(24-9-10-25(33-24)30-19-20-32-23-8-3-2-7-22(23)30)27-13-6-14-28-17-11-21(12-18-28)29-15-4-1-5-16-29/h2-3,7-10,21H,1,4-6,11-20H2,(H,27,31)
InChIKeyMTYHZILKUHFQLZ-UHFFFAOYSA-N
XLogP4.35
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide (CID 20947637) is 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide is O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(N2CCOc3ccccc32)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide?
The InChIKey is MTYHZILKUHFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c31-26(24-9-10-25(33-24)30-19-20-32-23-8-3-2-7-22(23)30)27-13-6-14-28-17-11-21(12-18-28)29-15-4-1-5-16-29/h2-3,7-10,21H,1,4-6,11-20H2,(H,27,31).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide has a molecular weight of 468.67 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 20947637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).