N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide

C23H28N4OS — CID 145277572

IUPACN-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2cnc(-c3ccc(CCCCN)cc3)s2)ccc1C
InChIInChI=1S/C23H28N4OS/c1-16-6-9-19(13-21(16)25-2)22(28)26-14-20-15-27-23(29-20)18-10-7-17(8-11-18)5-3-4-12-24/h6-11,13,15,25H,3-5,12,14,24H2,1-2H3,(H,26,28)
InChIKeyBATUYWCIIXYBBH-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.37
Rot. Bonds9

About N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide

N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide (PubChem CID 145277572) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide.

Molecular Properties

Compound NameN-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide
PubChem CID145277572
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2cnc(-c3ccc(CCCCN)cc3)s2)ccc1C
InChIInChI=1S/C23H28N4OS/c1-16-6-9-19(13-21(16)25-2)22(28)26-14-20-15-27-23(29-20)18-10-7-17(8-11-18)5-3-4-12-24/h6-11,13,15,25H,3-5,12,14,24H2,1-2H3,(H,26,28)
InChIKeyBATUYWCIIXYBBH-UHFFFAOYSA-N
XLogP4.37
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide?
The IUPAC name of N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide (CID 145277572) is N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide.
What is the SMILES notation for N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide?
The canonical SMILES for N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide is CNc1cc(C(=O)NCc2cnc(-c3ccc(CCCCN)cc3)s2)ccc1C.
What is the InChIKey of N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide?
The InChIKey is BATUYWCIIXYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-16-6-9-19(13-21(16)25-2)22(28)26-14-20-15-27-23(29-20)18-10-7-17(8-11-18)5-3-4-12-24/h6-11,13,15,25H,3-5,12,14,24H2,1-2H3,(H,26,28).
What are the key properties of N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide?
N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide has a molecular weight of 408.57 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide is sourced from PubChem (CID 145277572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).