(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

C29H36ClN5O2S2 — CID 71549058

IUPAC(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
SMILESCOc1cc2c(N3CCN(C(=S)SCc4ccc(Cl)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H36ClN5O2S2/c1-36-26-18-24-25(19-27(26)37-17-5-12-33-10-3-2-4-11-33)31-21-32-28(24)34-13-15-35(16-14-34)29(38)39-20-22-6-8-23(30)9-7-22/h6-9,18-19,21H,2-5,10-17,20H2,1H3
InChIKeyDKSGYLFPFUQGHM-UHFFFAOYSA-N
MW586.23 g/mol
LogP5.89
Rot. Bonds9

About (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (PubChem CID 71549058) has the molecular formula C29H36ClN5O2S2 and a molecular weight of 586.23 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
PubChem CID71549058
Molecular FormulaC29H36ClN5O2S2
Molecular Weight586.23 g/mol
Exact Mass585.20
IUPAC Name(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
SMILESCOc1cc2c(N3CCN(C(=S)SCc4ccc(Cl)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H36ClN5O2S2/c1-36-26-18-24-25(19-27(26)37-17-5-12-33-10-3-2-4-11-33)31-21-32-28(24)34-13-15-35(16-14-34)29(38)39-20-22-6-8-23(30)9-7-22/h6-9,18-19,21H,2-5,10-17,20H2,1H3
InChIKeyDKSGYLFPFUQGHM-UHFFFAOYSA-N
XLogP5.89
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.23
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

furan-2-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
CID 155557711
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 177373905
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
CID 10121530
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
CID 158781119
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 71584894
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The IUPAC name of (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (CID 71549058) is (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The canonical SMILES for (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is COc1cc2c(N3CCN(C(=S)SCc4ccc(Cl)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The InChIKey is DKSGYLFPFUQGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2S2/c1-36-26-18-24-25(19-27(26)37-17-5-12-33-10-3-2-4-11-33)31-21-32-28(24)34-13-15-35(16-14-34)29(38)39-20-22-6-8-23(30)9-7-22/h6-9,18-19,21H,2-5,10-17,20H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
(4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate has a molecular weight of 586.23 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is sourced from PubChem (CID 71549058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).