N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide

C22H25N5OS — CID 11350308

IUPACN-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2cc1C
InChIInChI=1S/C22H25N5OS/c1-16-12-19-18(13-20(16)28-2)21(25-15-24-19)26-8-10-27(11-9-26)22(29)23-14-17-6-4-3-5-7-17/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,29)
InChIKeyYTYDANXWBYHKER-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.14
Rot. Bonds4

About N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide

N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 11350308) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID11350308
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2cc1C
InChIInChI=1S/C22H25N5OS/c1-16-12-19-18(13-20(16)28-2)21(25-15-24-19)26-8-10-27(11-9-26)22(29)23-14-17-6-4-3-5-7-17/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,29)
InChIKeyYTYDANXWBYHKER-UHFFFAOYSA-N
XLogP3.14
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707538
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707600
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 87382087
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
CID 10121530
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
4-(6,7-dimethoxyquinazolin-4-yl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 22707418

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide (CID 11350308) is N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2cc1C.
What is the InChIKey of N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is YTYDANXWBYHKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16-12-19-18(13-20(16)28-2)21(25-15-24-19)26-8-10-27(11-9-26)22(29)23-14-17-6-4-3-5-7-17/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,29).
What are the key properties of N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 407.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11350308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).