N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

C26H28N4OS — CID 86290253

IUPACN-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C26H28N4OS/c1-17-11-20(13-27)9-10-22(17)14-28-25(31)24-12-18(2)30(19(24)3)15-23-16-32-26(29-23)21-7-5-4-6-8-21/h4-12,16H,13-15,27H2,1-3H3,(H,28,31)
InChIKeyLRLXLIQZQCBDLR-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.97
Rot. Bonds7

About N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 86290253) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID86290253
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C26H28N4OS/c1-17-11-20(13-27)9-10-22(17)14-28-25(31)24-12-18(2)30(19(24)3)15-23-16-32-26(29-23)21-7-5-4-6-8-21/h4-12,16H,13-15,27H2,1-3H3,(H,28,31)
InChIKeyLRLXLIQZQCBDLR-UHFFFAOYSA-N
XLogP4.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 86290253) is N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C.
What is the InChIKey of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is LRLXLIQZQCBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-17-11-20(13-27)9-10-22(17)14-28-25(31)24-12-18(2)30(19(24)3)15-23-16-32-26(29-23)21-7-5-4-6-8-21/h4-12,16H,13-15,27H2,1-3H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-methylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).