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

C22H26N4OS — CID 142463581

IUPACN-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H26N4OS/c1-17-12-20(21(27)23-13-18-8-4-2-5-9-18)26(14-17)15-19-16-28-22(24-19)25-10-6-3-7-11-25/h2,4-5,8-9,12,14,16H,3,6-7,10-11,13,15H2,1H3,(H,23,27)
InChIKeyGYJRGHHQZQHRDK-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.22
Rot. Bonds6

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

N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 142463581) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID142463581
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H26N4OS/c1-17-12-20(21(27)23-13-18-8-4-2-5-9-18)26(14-17)15-19-16-28-22(24-19)25-10-6-3-7-11-25/h2,4-5,8-9,12,14,16H,3,6-7,10-11,13,15H2,1H3,(H,23,27)
InChIKeyGYJRGHHQZQHRDK-UHFFFAOYSA-N
XLogP4.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 142463581) is N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)NCc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is GYJRGHHQZQHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-17-12-20(21(27)23-13-18-8-4-2-5-9-18)26(14-17)15-19-16-28-22(24-19)25-10-6-3-7-11-25/h2,4-5,8-9,12,14,16H,3,6-7,10-11,13,15H2,1H3,(H,23,27).
What are the key properties of N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142463581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).