N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

C27H30N4OS — CID 86290254

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(CN)cc(C)c1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C27H30N4OS/c1-17-10-21(13-28)11-18(2)25(17)14-29-26(32)24-12-19(3)31(20(24)4)15-23-16-33-27(30-23)22-8-6-5-7-9-22/h5-12,16H,13-15,28H2,1-4H3,(H,29,32)
InChIKeyXFFLHTLNQQRHNA-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.28
Rot. Bonds7

About N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 86290254) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID86290254
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(CN)cc(C)c1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C27H30N4OS/c1-17-10-21(13-28)11-18(2)25(17)14-29-26(32)24-12-19(3)31(20(24)4)15-23-16-33-27(30-23)22-8-6-5-7-9-22/h5-12,16H,13-15,28H2,1-4H3,(H,29,32)
InChIKeyXFFLHTLNQQRHNA-UHFFFAOYSA-N
XLogP5.28
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290303
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
N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128252
[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
CID 174936360
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
CID 86290436
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 90280330
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56836781
2-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344742
N-[(4-aminopyrimidin-2-yl)methyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 75447829
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 86290254) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]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)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(CN)cc(C)c1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is XFFLHTLNQQRHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-17-10-21(13-28)11-18(2)25(17)14-29-26(32)24-12-19(3)31(20(24)4)15-23-16-33-27(30-23)22-8-6-5-7-9-22/h5-12,16H,13-15,28H2,1-4H3,(H,29,32).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).