N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride

C26H27Cl2N3OS3 — CID 44994260

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C26H26ClN3OS3.ClH/c1-2-13-30-14-11-19-22(16-30)34-26(24(19)25-28-20-5-3-4-6-21(20)33-25)29-23(31)12-15-32-18-9-7-17(27)8-10-18;/h3-10H,2,11-16H2,1H3,(H,29,31);1H
InChIKeyXVFKPBNPJVISQA-UHFFFAOYSA-N
MW564.63 g/mol
LogP7.99
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44994260) has the molecular formula C26H27Cl2N3OS3 and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
PubChem CID44994260
Molecular FormulaC26H27Cl2N3OS3
Molecular Weight564.63 g/mol
Exact Mass563.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C26H26ClN3OS3.ClH/c1-2-13-30-14-11-19-22(16-30)34-26(24(19)25-28-20-5-3-4-6-21(20)33-25)29-23(31)12-15-32-18-9-7-17(27)8-10-18;/h3-10H,2,11-16H2,1H3,(H,29,31);1H
InChIKeyXVFKPBNPJVISQA-UHFFFAOYSA-N
XLogP7.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylsulfanylpropanamide
CID 4653790
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991271
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 41151935
methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993880
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide
CID 3421819
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenoxy)acetamide;hydrochloride
CID 44826462
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980732
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980627
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44994505
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 71778333
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide
CID 4548799
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride
CID 121023678

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride (CID 44994260) is N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride is CCCN1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.Cl.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is XVFKPBNPJVISQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3OS3.ClH/c1-2-13-30-14-11-19-22(16-30)34-26(24(19)25-28-20-5-3-4-6-21(20)33-25)29-23(31)12-15-32-18-9-7-17(27)8-10-18;/h3-10H,2,11-16H2,1H3,(H,29,31);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride?
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 564.63 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).