N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride

C27H30ClN3O2S — CID 44930995

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Oc4ccccc4)cc3)nc2c1C.Cl
InChIInChI=1S/C27H29N3O2S.ClH/c1-19-11-16-24-25(20(19)2)28-27(33-24)30(18-8-17-29(3)4)26(31)21-12-14-23(15-13-21)32-22-9-6-5-7-10-22;/h5-7,9-16H,8,17-18H2,1-4H3;1H
InChIKeyBXACQJYHCGUKQC-UHFFFAOYSA-N
MW496.08 g/mol
LogP6.73
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride (PubChem CID 44930995) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
PubChem CID44930995
Molecular FormulaC27H30ClN3O2S
Molecular Weight496.08 g/mol
Exact Mass495.17
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Oc4ccccc4)cc3)nc2c1C.Cl
InChIInChI=1S/C27H29N3O2S.ClH/c1-19-11-16-24-25(20(19)2)28-27(33-24)30(18-8-17-29(3)4)26(31)21-12-14-23(15-13-21)32-22-9-6-5-7-10-22;/h5-7,9-16H,8,17-18H2,1-4H3;1H
InChIKeyBXACQJYHCGUKQC-UHFFFAOYSA-N
XLogP6.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41348257
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43959037
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964148
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44932195
4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride
CID 53352978
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44930219
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride (CID 44930995) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride is Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Oc4ccccc4)cc3)nc2c1C.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride?
The InChIKey is BXACQJYHCGUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S.ClH/c1-19-11-16-24-25(20(19)2)28-27(33-24)30(18-8-17-29(3)4)26(31)21-12-14-23(15-13-21)32-22-9-6-5-7-10-22;/h5-7,9-16H,8,17-18H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride has a molecular weight of 496.08 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44930995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).