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

C26H28N4OS — CID 90280330

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C26H28N4OS/c1-3-30-23(14-22-17-32-26(29-22)21-7-5-4-6-8-21)18(2)13-24(30)25(31)28-16-20-11-9-19(15-27)10-12-20/h4-13,17H,3,14-16,27H2,1-2H3,(H,28,31)
InChIKeyJLNWNHKTVXBIAM-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.92
Rot. Bonds8

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

N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 90280330) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID90280330
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C26H28N4OS/c1-3-30-23(14-22-17-32-26(29-22)21-7-5-4-6-8-21)18(2)13-24(30)25(31)28-16-20-11-9-19(15-27)10-12-20/h4-13,17H,3,14-16,27H2,1-2H3,(H,28,31)
InChIKeyJLNWNHKTVXBIAM-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290254
4-[(1-ethyl-3-methylpyrrol-2-yl)methyl]-2-phenyl-1,3-thiazole
CID 118871316
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290303
N-[[4-(ethoxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 46598097
N-[(4-acetamidophenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18153830
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128252
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128250

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 90280330) is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is JLNWNHKTVXBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-3-30-23(14-22-17-32-26(29-22)21-7-5-4-6-8-21)18(2)13-24(30)25(31)28-16-20-11-9-19(15-27)10-12-20/h4-13,17H,3,14-16,27H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.92, 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-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 90280330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).