4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide

C23H25N5O3S — CID 22707566

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)NCC(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C23H25N5O3S/c1-30-20-12-17-18(13-21(20)31-2)25-15-26-22(17)27-8-10-28(11-9-27)23(32)24-14-19(29)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,32)
InChIKeyUDHZKFHIEKCGKP-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.53
Rot. Bonds6

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide (PubChem CID 22707566) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
PubChem CID22707566
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)NCC(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C23H25N5O3S/c1-30-20-12-17-18(13-21(20)31-2)25-15-26-22(17)27-8-10-28(11-9-27)23(32)24-14-19(29)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,32)
InChIKeyUDHZKFHIEKCGKP-UHFFFAOYSA-N
XLogP2.53
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 11350308
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(6,7-dimethoxyquinazolin-4-yl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 22707418
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide (CID 22707566) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)NCC(=O)c4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide?
The InChIKey is UDHZKFHIEKCGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-30-20-12-17-18(13-21(20)31-2)25-15-26-22(17)27-8-10-28(11-9-27)23(32)24-14-19(29)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,32).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide has a molecular weight of 451.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide is sourced from PubChem (CID 22707566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).