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

C23H24N4O2S — CID 90280276

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C23H24N4O2S/c1-15-9-21(22(28)25-11-18-5-3-17(10-24)4-6-18)16(2)27(15)12-20-14-30-23(26-20)19-7-8-29-13-19/h3-9,13-14H,10-12,24H2,1-2H3,(H,25,28)
InChIKeyCWTXPXXJXGMCNG-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.26
Rot. Bonds7

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

N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 90280276) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID90280276
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C23H24N4O2S/c1-15-9-21(22(28)25-11-18-5-3-17(10-24)4-6-18)16(2)27(15)12-20-14-30-23(26-20)19-7-8-29-13-19/h3-9,13-14H,10-12,24H2,1-2H3,(H,25,28)
InChIKeyCWTXPXXJXGMCNG-UHFFFAOYSA-N
XLogP4.26
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 90280276) is N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccoc2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is CWTXPXXJXGMCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-9-21(22(28)25-11-18-5-3-17(10-24)4-6-18)16(2)27(15)12-20-14-30-23(26-20)19-7-8-29-13-19/h3-9,13-14H,10-12,24H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 90280276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).