3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C32H36N6O3S — CID 123770773

IUPAC3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCN(Cc1cccc(C(=O)Nc2nc3c(s2)CC(N2CCOCC2)CC3)c1)C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C32H36N6O3S/c1-2-13-37(31(40)24-6-8-26(9-7-24)38-14-12-33-22-38)21-23-4-3-5-25(19-23)30(39)35-32-34-28-11-10-27(20-29(28)42-32)36-15-17-41-18-16-36/h3-9,12,14,19,22,27H,2,10-11,13,15-18,20-21H2,1H3,(H,34,35,39)
InChIKeyJVQHIPIUKPYUNL-UHFFFAOYSA-N
MW584.75 g/mol
LogP4.82
Rot. Bonds9

About 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 123770773) has the molecular formula C32H36N6O3S and a molecular weight of 584.75 g/mol. Its IUPAC name is 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID123770773
Molecular FormulaC32H36N6O3S
Molecular Weight584.75 g/mol
Exact Mass584.26
IUPAC Name3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCN(Cc1cccc(C(=O)Nc2nc3c(s2)CC(N2CCOCC2)CC3)c1)C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C32H36N6O3S/c1-2-13-37(31(40)24-6-8-26(9-7-24)38-14-12-33-22-38)21-23-4-3-5-25(19-23)30(39)35-32-34-28-11-10-27(20-29(28)42-32)36-15-17-41-18-16-36/h3-9,12,14,19,22,27H,2,10-11,13,15-18,20-21H2,1H3,(H,34,35,39)
InChIKeyJVQHIPIUKPYUNL-UHFFFAOYSA-N
XLogP4.82
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 123770773) is 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CCCN(Cc1cccc(C(=O)Nc2nc3c(s2)CC(N2CCOCC2)CC3)c1)C(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JVQHIPIUKPYUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3S/c1-2-13-37(31(40)24-6-8-26(9-7-24)38-14-12-33-22-38)21-23-4-3-5-25(19-23)30(39)35-32-34-28-11-10-27(20-29(28)42-32)36-15-17-41-18-16-36/h3-9,12,14,19,22,27H,2,10-11,13,15-18,20-21H2,1H3,(H,34,35,39).
What are the key properties of 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 584.75 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 123770773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).