2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

C24H28ClN5S — CID 141121467

IUPAC2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCN1C=c2cc(Cl)ccc2=NC1CCCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28ClN5S/c1-28-17-18-16-19(25)9-10-20(18)26-23(28)8-4-5-11-29-12-14-30(15-13-29)24-27-21-6-2-3-7-22(21)31-24/h2-3,6-7,9-10,16-17,23H,4-5,8,11-15H2,1H3
InChIKeyDWXIKSJJPAMFGW-UHFFFAOYSA-N
MW454.04 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 141121467) has the molecular formula C24H28ClN5S and a molecular weight of 454.04 g/mol. Its IUPAC name is 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID141121467
Molecular FormulaC24H28ClN5S
Molecular Weight454.04 g/mol
Exact Mass453.18
IUPAC Name2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCN1C=c2cc(Cl)ccc2=NC1CCCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28ClN5S/c1-28-17-18-16-19(25)9-10-20(18)26-23(28)8-4-5-11-29-12-14-30(15-13-29)24-27-21-6-2-3-7-22(21)31-24/h2-3,6-7,9-10,16-17,23H,4-5,8,11-15H2,1H3
InChIKeyDWXIKSJJPAMFGW-UHFFFAOYSA-N
XLogP3.57
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.04
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methyl-3-phenylhexan-3-amine
CID 71170010
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate
CID 90332851
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propyl]-1,3-benzothiazole
CID 164937985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (CID 141121467) is 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is CN1C=c2cc(Cl)ccc2=NC1CCCCN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is DWXIKSJJPAMFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5S/c1-28-17-18-16-19(25)9-10-20(18)26-23(28)8-4-5-11-29-12-14-30(15-13-29)24-27-21-6-2-3-7-22(21)31-24/h2-3,6-7,9-10,16-17,23H,4-5,8,11-15H2,1H3.
What are the key properties of 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 454.04 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141121467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).