1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde

C22H21ClN6OS — CID 174415058

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5s4)CC3C=O)ccc12
InChIInChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)27-21(31-20)11-28-5-6-29(16(10-28)12-30)9-14-1-3-17-18(7-14)25-13-26-22(17)24/h1-4,7-8,12-13,16H,5-6,9-11H2,(H2,24,25,26)
InChIKeyPFQWFLGKAYQPSC-UHFFFAOYSA-N
MW452.97 g/mol
LogP3.36
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde (PubChem CID 174415058) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
PubChem CID174415058
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5s4)CC3C=O)ccc12
InChIInChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)27-21(31-20)11-28-5-6-29(16(10-28)12-30)9-14-1-3-17-18(7-14)25-13-26-22(17)24/h1-4,7-8,12-13,16H,5-6,9-11H2,(H2,24,25,26)
InChIKeyPFQWFLGKAYQPSC-UHFFFAOYSA-N
XLogP3.36
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 174450223
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
CID 174447629
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 175240582
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174460809
1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
CID 174415010
(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
CID 175240518
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde
CID 174460823
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde (CID 174415058) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5s4)CC3C=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde?
The InChIKey is PFQWFLGKAYQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)27-21(31-20)11-28-5-6-29(16(10-28)12-30)9-14-1-3-17-18(7-14)25-13-26-22(17)24/h1-4,7-8,12-13,16H,5-6,9-11H2,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde has a molecular weight of 452.97 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174415058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).