2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide

C22H25ClN4OS — CID 156597390

IUPAC2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1nc2ccc(NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C22H25ClN4OS/c23-17-7-5-16(6-8-17)14-24-18-9-10-19-20(13-18)29-22(25-19)26-21(28)15-27-11-3-1-2-4-12-27/h5-10,13,24H,1-4,11-12,14-15H2,(H,25,26,28)
InChIKeyBAVNBJZFBNECNG-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.38
Rot. Bonds6

About 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide

2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 156597390) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide
PubChem CID156597390
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1nc2ccc(NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C22H25ClN4OS/c23-17-7-5-16(6-8-17)14-24-18-9-10-19-20(13-18)29-22(25-19)26-21(28)15-27-11-3-1-2-4-12-27/h5-10,13,24H,1-4,11-12,14-15H2,(H,25,26,28)
InChIKeyBAVNBJZFBNECNG-UHFFFAOYSA-N
XLogP5.38
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(4-methylphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-piperidin-1-ylacetamide
CID 156597578
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
CID 143886127
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 24674567
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686662
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686818
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide (CID 156597390) is 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide is O=C(CN1CCCCCC1)Nc1nc2ccc(NCc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BAVNBJZFBNECNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c23-17-7-5-16(6-8-17)14-24-18-9-10-19-20(13-18)29-22(25-19)26-21(28)15-27-11-3-1-2-4-12-27/h5-10,13,24H,1-4,11-12,14-15H2,(H,25,26,28).
What are the key properties of 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide?
2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 428.99 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 156597390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).