4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide

C26H35N7O2S2 — CID 10209145

IUPAC4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C26H35N7O2S2/c1-34-22-16-20-21(17-23(22)35-14-5-9-31-7-3-2-4-8-31)29-19-30-25(20)32-10-12-33(13-11-32)26(36)28-18-24-27-6-15-37-24/h6,15-17,19H,2-5,7-14,18H2,1H3,(H,28,36)
InChIKeyDMYJMPJWKGYBEI-UHFFFAOYSA-N
MW541.75 g/mol
LogP3.55
Rot. Bonds9

About 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 10209145) has the molecular formula C26H35N7O2S2 and a molecular weight of 541.75 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID10209145
Molecular FormulaC26H35N7O2S2
Molecular Weight541.75 g/mol
Exact Mass541.23
IUPAC Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C26H35N7O2S2/c1-34-22-16-20-21(17-23(22)35-14-5-9-31-7-3-2-4-8-31)29-19-30-25(20)32-10-12-33(13-11-32)26(36)28-18-24-27-6-15-37-24/h6,15-17,19H,2-5,7-14,18H2,1H3,(H,28,36)
InChIKeyDMYJMPJWKGYBEI-UHFFFAOYSA-N
XLogP3.55
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (CID 10209145) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is DMYJMPJWKGYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S2/c1-34-22-16-20-21(17-23(22)35-14-5-9-31-7-3-2-4-8-31)29-19-30-25(20)32-10-12-33(13-11-32)26(36)28-18-24-27-6-15-37-24/h6,15-17,19H,2-5,7-14,18H2,1H3,(H,28,36).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 541.75 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10209145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).