N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide

C25H34N8O3S — CID 10186582

IUPACN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H34N8O3S/c1-34-21-15-19-20(16-22(21)36-12-2-5-31-10-13-35-14-11-31)29-18-30-24(19)32-6-8-33(9-7-32)25(37)28-17-23-26-3-4-27-23/h3-4,15-16,18H,2,5-14,17H2,1H3,(H,26,27)(H,28,37)
InChIKeyBKGXTSMWEBCSFF-UHFFFAOYSA-N
MW526.67 g/mol
LogP1.66
Rot. Bonds9

About N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide

N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 10186582) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID10186582
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC NameN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H34N8O3S/c1-34-21-15-19-20(16-22(21)36-12-2-5-31-10-13-35-14-11-31)29-18-30-24(19)32-6-8-33(9-7-32)25(37)28-17-23-26-3-4-27-23/h3-4,15-16,18H,2,5-14,17H2,1H3,(H,26,27)(H,28,37)
InChIKeyBKGXTSMWEBCSFF-UHFFFAOYSA-N
XLogP1.66
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 10186582) is N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is BKGXTSMWEBCSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-34-21-15-19-20(16-22(21)36-12-2-5-31-10-13-35-14-11-31)29-18-30-24(19)32-6-8-33(9-7-32)25(37)28-17-23-26-3-4-27-23/h3-4,15-16,18H,2,5-14,17H2,1H3,(H,26,27)(H,28,37).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 526.67 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 10186582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).