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

C26H28N4O2S — CID 90280316

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(C(c2cscn2)n2c(C)cc(C(=O)NCc3ccc(CN)cc3)c2C)cc1
InChIInChI=1S/C26H28N4O2S/c1-17-12-23(26(31)28-14-20-6-4-19(13-27)5-7-20)18(2)30(17)25(24-15-33-16-29-24)21-8-10-22(32-3)11-9-21/h4-12,15-16,25H,13-14,27H2,1-3H3,(H,28,31)
InChIKeyBKLWJWXUTVBPJJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.60
Rot. Bonds8

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

N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 90280316) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID90280316
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(C(c2cscn2)n2c(C)cc(C(=O)NCc3ccc(CN)cc3)c2C)cc1
InChIInChI=1S/C26H28N4O2S/c1-17-12-23(26(31)28-14-20-6-4-19(13-27)5-7-20)18(2)30(17)25(24-15-33-16-29-24)21-8-10-22(32-3)11-9-21/h4-12,15-16,25H,13-14,27H2,1-3H3,(H,28,31)
InChIKeyBKLWJWXUTVBPJJ-UHFFFAOYSA-N
XLogP4.60
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.60
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-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 90280316) is N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is COc1ccc(C(c2cscn2)n2c(C)cc(C(=O)NCc3ccc(CN)cc3)c2C)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is BKLWJWXUTVBPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17-12-23(26(31)28-14-20-6-4-19(13-27)5-7-20)18(2)30(17)25(24-15-33-16-29-24)21-8-10-22(32-3)11-9-21/h4-12,15-16,25H,13-14,27H2,1-3H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 4.60, 8 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-[(4-methoxyphenyl)-(1,3-thiazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 90280316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).