dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium

C23H30N3O2S+ — CID 7208577

IUPACdimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
SMILESCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-16(2)28-19-10-8-18(9-11-19)22(27)26(14-6-13-25(4)5)23-24-20-12-7-17(3)15-21(20)29-23/h7-12,15-16H,6,13-14H2,1-5H3/p+1
InChIKeyLJRBSIKUYWWPOI-UHFFFAOYSA-O
MW412.58 g/mol
LogP3.57
Rot. Bonds8

About dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium

dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium (PubChem CID 7208577) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
PubChem CID7208577
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Namedimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
SMILESCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-16(2)28-19-10-8-18(9-11-19)22(27)26(14-6-13-25(4)5)23-24-20-12-7-17(3)15-21(20)29-23/h7-12,15-16H,6,13-14H2,1-5H3/p+1
InChIKeyLJRBSIKUYWWPOI-UHFFFAOYSA-O
XLogP3.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium with MolForge

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Related Compounds

3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474
3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208586
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 40699733
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44923397
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 43959614
[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 39910810
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium (CID 7208577) is dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium is Cc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(OC(C)C)cc3)sc2c1.
What is the InChIKey of dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium?
The InChIKey is LJRBSIKUYWWPOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-16(2)28-19-10-8-18(9-11-19)22(27)26(14-6-13-25(4)5)23-24-20-12-7-17(3)15-21(20)29-23/h7-12,15-16H,6,13-14H2,1-5H3/p+1.
What are the key properties of dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium?
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium has a molecular weight of 412.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium is sourced from PubChem (CID 7208577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).