N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

C23H29N3O2S — CID 7512749

IUPACN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCc1cc(C)c2nc(N(CCCN(C)C)C(=O)CCOc3ccccc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-17-15-18(2)22-20(16-17)29-23(24-22)26(13-8-12-25(3)4)21(27)11-14-28-19-9-6-5-7-10-19/h5-7,9-10,15-16H,8,11-14H2,1-4H3
InChIKeyQZBVZDXLEPZTMH-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.67
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (PubChem CID 7512749) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
PubChem CID7512749
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCc1cc(C)c2nc(N(CCCN(C)C)C(=O)CCOc3ccccc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-17-15-18(2)22-20(16-17)29-23(24-22)26(13-8-12-25(3)4)21(27)11-14-28-19-9-6-5-7-10-19/h5-7,9-10,15-16H,8,11-14H2,1-4H3
InChIKeyQZBVZDXLEPZTMH-UHFFFAOYSA-N
XLogP4.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 4661050
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41046369
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
CID 18577432
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44924539

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (CID 7512749) is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)CCOc3ccccc3)sc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The InChIKey is QZBVZDXLEPZTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17-15-18(2)22-20(16-17)29-23(24-22)26(13-8-12-25(3)4)21(27)11-14-28-19-9-6-5-7-10-19/h5-7,9-10,15-16H,8,11-14H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide has a molecular weight of 411.57 g/mol, XLogP of 4.67, 9 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 7512749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).