N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide

C25H27N3OS2 — CID 20944317

IUPACN-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCSc3ccccc32)s1
InChIInChI=1S/C25H27N3OS2/c29-25(26-20-12-14-27(15-13-20)18-19-6-2-1-3-7-19)23-10-11-24(31-23)28-16-17-30-22-9-5-4-8-21(22)28/h1-11,20H,12-18H2,(H,26,29)
InChIKeyXOQQTVIUBCNMDN-UHFFFAOYSA-N
MW449.65 g/mol
LogP5.39
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide

N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide (PubChem CID 20944317) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
PubChem CID20944317
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCSc3ccccc32)s1
InChIInChI=1S/C25H27N3OS2/c29-25(26-20-12-14-27(15-13-20)18-19-6-2-1-3-7-19)23-10-11-24(31-23)28-16-17-30-22-9-5-4-8-21(22)28/h1-11,20H,12-18H2,(H,26,29)
InChIKeyXOQQTVIUBCNMDN-UHFFFAOYSA-N
XLogP5.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide (CID 20944317) is N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCSc3ccccc32)s1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?
The InChIKey is XOQQTVIUBCNMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c29-25(26-20-12-14-27(15-13-20)18-19-6-2-1-3-7-19)23-10-11-24(31-23)28-16-17-30-22-9-5-4-8-21(22)28/h1-11,20H,12-18H2,(H,26,29).
What are the key properties of N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide has a molecular weight of 449.65 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-5-(2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 20944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).