3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride

C22H22Cl2N3OS2- — CID 53347225

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
SMILESCc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.[Cl-]
InChIInChI=1S/C22H22ClN3OS2.ClH/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/p-1
InChIKeyCHKHVZGCYKQNHB-UHFFFAOYSA-M
MW479.48 g/mol
LogP3.08
Rot. Bonds6

About 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride

3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride (PubChem CID 53347225) has the molecular formula C22H22Cl2N3OS2- and a molecular weight of 479.48 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
PubChem CID53347225
Molecular FormulaC22H22Cl2N3OS2-
Molecular Weight479.48 g/mol
Exact Mass478.06
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
SMILESCc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.[Cl-]
InChIInChI=1S/C22H22ClN3OS2.ClH/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/p-1
InChIKeyCHKHVZGCYKQNHB-UHFFFAOYSA-M
XLogP3.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.08
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
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922966
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614
3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43964138
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 41344103
N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44924054
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 16808626
N-[3-(dimethylamino)propyl]-3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208540

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride (CID 53347225) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.[Cl-].
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride?
The InChIKey is CHKHVZGCYKQNHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClN3OS2.ClH/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/p-1.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride?
3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride has a molecular weight of 479.48 g/mol, XLogP of 3.08, 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-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride is sourced from PubChem (CID 53347225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).