3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride

C23H29Cl2N3O3S2 — CID 44931813

IUPAC3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-26(2)13-5-14-27(20(28)12-15-31-17-8-6-16(24)7-9-17)23-25-21-18(29-3)10-11-19(30-4)22(21)32-23;/h6-11H,5,12-15H2,1-4H3;1H
InChIKeyWIGQADANOYIEEX-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.86
Rot. Bonds11

About 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride

3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride (PubChem CID 44931813) has the molecular formula C23H29Cl2N3O3S2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
PubChem CID44931813
Molecular FormulaC23H29Cl2N3O3S2
Molecular Weight530.54 g/mol
Exact Mass529.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-26(2)13-5-14-27(20(28)12-15-31-17-8-6-16(24)7-9-17)23-25-21-18(29-3)10-11-19(30-4)22(21)32-23;/h6-11H,5,12-15H2,1-4H3;1H
InChIKeyWIGQADANOYIEEX-UHFFFAOYSA-N
XLogP5.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
CID 41348672
2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41026555
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44932346
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574
3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44927800
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937865
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 43965482
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026537
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]propanamide
CID 43965365
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride (CID 44931813) is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccc(Cl)cc3)nc12.Cl.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The InChIKey is WIGQADANOYIEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2.ClH/c1-26(2)13-5-14-27(20(28)12-15-31-17-8-6-16(24)7-9-17)23-25-21-18(29-3)10-11-19(30-4)22(21)32-23;/h6-11H,5,12-15H2,1-4H3;1H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride has a molecular weight of 530.54 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 44931813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).