N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C26H26N4OS — CID 162680031

IUPACN,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C26H26N4OS/c31-25(27-22-12-6-2-7-13-22)24-16-21(20-10-4-1-5-11-20)17-30(24)18-23-19-32-26(28-23)29-14-8-3-9-15-29/h1-2,4-7,10-13,16-17,19H,3,8-9,14-15,18H2,(H,27,31)
InChIKeyKGWYVBDCDXBQJU-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.90
Rot. Bonds6

About N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 162680031) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID162680031
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C26H26N4OS/c31-25(27-22-12-6-2-7-13-22)24-16-21(20-10-4-1-5-11-20)17-30(24)18-23-19-32-26(28-23)29-14-8-3-9-15-29/h1-2,4-7,10-13,16-17,19H,3,8-9,14-15,18H2,(H,27,31)
InChIKeyKGWYVBDCDXBQJU-UHFFFAOYSA-N
XLogP5.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 162680031) is N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is O=C(Nc1ccccc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1.
What is the InChIKey of N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is KGWYVBDCDXBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c31-25(27-22-12-6-2-7-13-22)24-16-21(20-10-4-1-5-11-20)17-30(24)18-23-19-32-26(28-23)29-14-8-3-9-15-29/h1-2,4-7,10-13,16-17,19H,3,8-9,14-15,18H2,(H,27,31).
What are the key properties of N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162680031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).