3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

C23H24ClN3OS2 — CID 43964138

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc2c1C
InChIInChI=1S/C23H24ClN3OS2/c1-14-10-11-18-20(15(14)2)25-23(30-18)27(13-7-12-26(3)4)22(28)21-19(24)16-8-5-6-9-17(16)29-21/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeyOTUZMZFPPBTCJW-UHFFFAOYSA-N
MW458.05 g/mol
LogP6.38
Rot. Bonds6

About 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 43964138) has the molecular formula C23H24ClN3OS2 and a molecular weight of 458.05 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID43964138
Molecular FormulaC23H24ClN3OS2
Molecular Weight458.05 g/mol
Exact Mass457.10
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc2c1C
InChIInChI=1S/C23H24ClN3OS2/c1-14-10-11-18-20(15(14)2)25-23(30-18)27(13-7-12-26(3)4)22(28)21-19(24)16-8-5-6-9-17(16)29-21/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeyOTUZMZFPPBTCJW-UHFFFAOYSA-N
XLogP6.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
CID 53347225
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide
CID 43964764
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41341198
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41348257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 43964138) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc2c1C.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is OTUZMZFPPBTCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS2/c1-14-10-11-18-20(15(14)2)25-23(30-18)27(13-7-12-26(3)4)22(28)21-19(24)16-8-5-6-9-17(16)29-21/h5-6,8-11H,7,12-13H2,1-4H3.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 458.05 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43964138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).