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

C23H22ClN5OS — CID 174450223

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5s4)CC3C=O)ccc12
InChIInChI=1S/C23H22ClN5OS/c24-17-2-4-22-16(8-17)9-19(31-22)12-28-5-6-29(18(11-28)13-30)10-15-1-3-20-21(7-15)26-14-27-23(20)25/h1-4,7-9,13-14,18H,5-6,10-12H2,(H2,25,26,27)
InChIKeyIXSZMPKYQKHSRT-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.97
Rot. Bonds5

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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde (PubChem CID 174450223) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
PubChem CID174450223
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5s4)CC3C=O)ccc12
InChIInChI=1S/C23H22ClN5OS/c24-17-2-4-22-16(8-17)9-19(31-22)12-28-5-6-29(18(11-28)13-30)10-15-1-3-20-21(7-15)26-14-27-23(20)25/h1-4,7-9,13-14,18H,5-6,10-12H2,(H2,25,26,27)
InChIKeyIXSZMPKYQKHSRT-UHFFFAOYSA-N
XLogP3.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174415058
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-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
CID 175240518
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
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
CID 67013567
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
(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-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde (CID 174450223) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5s4)CC3C=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The InChIKey is IXSZMPKYQKHSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c24-17-2-4-22-16(8-17)9-19(31-22)12-28-5-6-29(18(11-28)13-30)10-15-1-3-20-21(7-15)26-14-27-23(20)25/h1-4,7-9,13-14,18H,5-6,10-12H2,(H2,25,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde has a molecular weight of 451.98 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174450223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).