N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine

C22H26Cl2N4S — CID 56598875

IUPACN-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine
SMILESClc1cccc(N2CCCN(CCCCNc3ccc4scnc4c3)CC2)c1Cl
InChIInChI=1S/C22H26Cl2N4S/c23-18-5-3-6-20(22(18)24)28-12-4-11-27(13-14-28)10-2-1-9-25-17-7-8-21-19(15-17)26-16-29-21/h3,5-8,15-16,25H,1-2,4,9-14H2
InChIKeyVZJBQKJPCQPLCF-UHFFFAOYSA-N
MW449.45 g/mol
LogP6.01
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine

N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine (PubChem CID 56598875) has the molecular formula C22H26Cl2N4S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine
PubChem CID56598875
Molecular FormulaC22H26Cl2N4S
Molecular Weight449.45 g/mol
Exact Mass448.13
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine
SMILESClc1cccc(N2CCCN(CCCCNc3ccc4scnc4c3)CC2)c1Cl
InChIInChI=1S/C22H26Cl2N4S/c23-18-5-3-6-20(22(18)24)28-12-4-11-27(13-14-28)10-2-1-9-25-17-7-8-21-19(15-17)26-16-29-21/h3,5-8,15-16,25H,1-2,4,9-14H2
InChIKeyVZJBQKJPCQPLCF-UHFFFAOYSA-N
XLogP6.01
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 56599143
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indazol-6-amine
CID 56597365
5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride
CID 159737186
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinolin-2-amine
CID 11511026
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide
CID 11568598
2,6-dichloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65498984
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophen-5-amine
CID 65475667
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]quinoline-6-sulfonamide
CID 71574208

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine (CID 56598875) is N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine is Clc1cccc(N2CCCN(CCCCNc3ccc4scnc4c3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine?
The InChIKey is VZJBQKJPCQPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4S/c23-18-5-3-6-20(22(18)24)28-12-4-11-27(13-14-28)10-2-1-9-25-17-7-8-21-19(15-17)26-16-29-21/h3,5-8,15-16,25H,1-2,4,9-14H2.
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine?
N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine has a molecular weight of 449.45 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 56598875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).