N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C26H28N4OS — CID 90280246

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIInChI=1S/C26H28N4OS/c1-18-12-24(26(31)28-15-22-10-8-21(14-27)9-11-22)19(2)30(18)16-23-17-32-25(29-23)13-20-6-4-3-5-7-20/h3-12,17H,13-16,27H2,1-2H3,(H,28,31)
InChIKeyKWYMDWISISCNQW-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.59
Rot. Bonds8

About N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 90280246) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID90280246
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIInChI=1S/C26H28N4OS/c1-18-12-24(26(31)28-15-22-10-8-21(14-27)9-11-22)19(2)30(18)16-23-17-32-25(29-23)13-20-6-4-3-5-7-20/h3-12,17H,13-16,27H2,1-2H3,(H,28,31)
InChIKeyKWYMDWISISCNQW-UHFFFAOYSA-N
XLogP4.59
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 90280246) is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KWYMDWISISCNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-12-24(26(31)28-15-22-10-8-21(14-27)9-11-22)19(2)30(18)16-23-17-32-25(29-23)13-20-6-4-3-5-7-20/h3-12,17H,13-16,27H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 90280246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).