diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium

C24H30N3OS+ — CID 7124820

IUPACdiethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
SMILESCC[NH+](CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H29N3OS/c1-4-26(5-2)16-11-17-27(23(28)21-15-10-9-12-19(21)3)24-25-22(18-29-24)20-13-7-6-8-14-20/h6-10,12-15,18H,4-5,11,16-17H2,1-3H3/p+1
InChIKeyUTOOJHJZNVYZDC-UHFFFAOYSA-O
MW408.59 g/mol
LogP4.08
Rot. Bonds9

About diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium

diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium (PubChem CID 7124820) has the molecular formula C24H30N3OS+ and a molecular weight of 408.59 g/mol. Its IUPAC name is diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
PubChem CID7124820
Molecular FormulaC24H30N3OS+
Molecular Weight408.59 g/mol
Exact Mass408.21
IUPAC Namediethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
SMILESCC[NH+](CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H29N3OS/c1-4-26(5-2)16-11-17-27(23(28)21-15-10-9-12-19(21)3)24-25-22(18-29-24)20-13-7-6-8-14-20/h6-10,12-15,18H,4-5,11,16-17H2,1-3H3/p+1
InChIKeyUTOOJHJZNVYZDC-UHFFFAOYSA-O
XLogP4.08
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium?
The IUPAC name of diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium (CID 7124820) is diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium is CC[NH+](CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccccc2)cs1.
What is the InChIKey of diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium?
The InChIKey is UTOOJHJZNVYZDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3OS/c1-4-26(5-2)16-11-17-27(23(28)21-15-10-9-12-19(21)3)24-25-22(18-29-24)20-13-7-6-8-14-20/h6-10,12-15,18H,4-5,11,16-17H2,1-3H3/p+1.
What are the key properties of diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium?
diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium has a molecular weight of 408.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium is sourced from PubChem (CID 7124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).