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

C23H24N4OS2 — CID 90280075

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccs2)n1
InChIInChI=1S/C23H24N4OS2/c1-15-10-20(22(28)25-12-18-7-5-17(11-24)6-8-18)16(2)27(15)13-19-14-30-23(26-19)21-4-3-9-29-21/h3-10,14H,11-13,24H2,1-2H3,(H,25,28)
InChIKeyVHJPNQYKEKNZTP-UHFFFAOYSA-N
MW436.61 g/mol
LogP4.73
Rot. Bonds7

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

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 90280075) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID90280075
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccs2)n1
InChIInChI=1S/C23H24N4OS2/c1-15-10-20(22(28)25-12-18-7-5-17(11-24)6-8-18)16(2)27(15)13-19-14-30-23(26-19)21-4-3-9-29-21/h3-10,14H,11-13,24H2,1-2H3,(H,25,28)
InChIKeyVHJPNQYKEKNZTP-UHFFFAOYSA-N
XLogP4.73
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.73
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]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 90280075) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccs2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is VHJPNQYKEKNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-15-10-20(22(28)25-12-18-7-5-17(11-24)6-8-18)16(2)27(15)13-19-14-30-23(26-19)21-4-3-9-29-21/h3-10,14H,11-13,24H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 436.61 g/mol, XLogP of 4.73, 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]-2,5-dimethyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90280075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).