N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

C28H35BrN6O2S — CID 87382087

IUPACN-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(Br)cc4)CC3)ncnc2cc1OCCC1CCCCN1
InChIInChI=1S/C28H35BrN6O2S/c1-36-25-16-23-24(17-26(25)37-15-9-22-4-2-3-10-30-22)32-19-33-27(23)34-11-13-35(14-12-34)28(38)31-18-20-5-7-21(29)8-6-20/h5-8,16-17,19,22,30H,2-4,9-15,18H2,1H3,(H,31,38)
InChIKeyGYZXAFIGGNTUAK-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.51
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 87382087) has the molecular formula C28H35BrN6O2S and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID87382087
Molecular FormulaC28H35BrN6O2S
Molecular Weight599.60 g/mol
Exact Mass598.17
IUPAC NameN-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(Br)cc4)CC3)ncnc2cc1OCCC1CCCCN1
InChIInChI=1S/C28H35BrN6O2S/c1-36-25-16-23-24(17-26(25)37-15-9-22-4-2-3-10-30-22)32-19-33-27(23)34-11-13-35(14-12-34)28(38)31-18-20-5-7-21(29)8-6-20/h5-8,16-17,19,22,30H,2-4,9-15,18H2,1H3,(H,31,38)
InChIKeyGYZXAFIGGNTUAK-UHFFFAOYSA-N
XLogP4.51
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
CID 123325888
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
CID 10121530
N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 11350308
2-tert-butyl-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 66838378
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 68636592

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 87382087) is N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(Br)cc4)CC3)ncnc2cc1OCCC1CCCCN1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is GYZXAFIGGNTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN6O2S/c1-36-25-16-23-24(17-26(25)37-15-9-22-4-2-3-10-30-22)32-19-33-27(23)34-11-13-35(14-12-34)28(38)31-18-20-5-7-21(29)8-6-20/h5-8,16-17,19,22,30H,2-4,9-15,18H2,1H3,(H,31,38).
What are the key properties of N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 599.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 87382087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).