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

C26H28N4O2S — CID 86290348

IUPACN-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCOc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C26H28N4O2S/c1-17-11-23(25(31)28-14-21-10-9-19(13-27)12-24(21)32-3)18(2)30(17)15-22-16-33-26(29-22)20-7-5-4-6-8-20/h4-12,16H,13-15,27H2,1-3H3,(H,28,31)
InChIKeyIBULPWHWUWJTMW-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.67
Rot. Bonds8

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

N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 86290348) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID86290348
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCOc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C26H28N4O2S/c1-17-11-23(25(31)28-14-21-10-9-19(13-27)12-24(21)32-3)18(2)30(17)15-22-16-33-26(29-22)20-7-5-4-6-8-20/h4-12,16H,13-15,27H2,1-3H3,(H,28,31)
InChIKeyIBULPWHWUWJTMW-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 86290348) is N-[[4-(aminomethyl)-2-methoxyphenyl]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-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is COc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C.
What is the InChIKey of N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is IBULPWHWUWJTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17-11-23(25(31)28-14-21-10-9-19(13-27)12-24(21)32-3)18(2)30(17)15-22-16-33-26(29-22)20-7-5-4-6-8-20/h4-12,16H,13-15,27H2,1-3H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-methoxyphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).