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

C25H26N4O2S — CID 142463662

IUPACN-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C25H26N4O2S/c1-18-13-23(24(30)26-21-7-5-19(6-8-21)20-9-12-31-16-20)29(14-18)15-22-17-32-25(27-22)28-10-3-2-4-11-28/h5-9,12-14,16-17H,2-4,10-11,15H2,1H3,(H,26,30)
InChIKeyCGHDOKGYOHQNKY-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.80
Rot. Bonds6

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

N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 142463662) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID142463662
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C25H26N4O2S/c1-18-13-23(24(30)26-21-7-5-19(6-8-21)20-9-12-31-16-20)29(14-18)15-22-17-32-25(27-22)28-10-3-2-4-11-28/h5-9,12-14,16-17H,2-4,10-11,15H2,1H3,(H,26,30)
InChIKeyCGHDOKGYOHQNKY-UHFFFAOYSA-N
XLogP5.80
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 142463662) is N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is CGHDOKGYOHQNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18-13-23(24(30)26-21-7-5-19(6-8-21)20-9-12-31-16-20)29(14-18)15-22-17-32-25(27-22)28-10-3-2-4-11-28/h5-9,12-14,16-17H,2-4,10-11,15H2,1H3,(H,26,30).
What are the key properties of N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142463662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).