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

C25H33N7O2S2 — CID 10186631

IUPAC4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H33N7O2S2/c1-33-21-15-19-20(16-22(21)34-13-12-30-6-3-2-4-7-30)28-18-29-24(19)31-8-10-32(11-9-31)25(35)27-17-23-26-5-14-36-23/h5,14-16,18H,2-4,6-13,17H2,1H3,(H,27,35)
InChIKeyMTSDOZLWJHIQGJ-UHFFFAOYSA-N
MW527.72 g/mol
LogP3.16
Rot. Bonds8

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

4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 10186631) has the molecular formula C25H33N7O2S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID10186631
Molecular FormulaC25H33N7O2S2
Molecular Weight527.72 g/mol
Exact Mass527.21
IUPAC Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H33N7O2S2/c1-33-21-15-19-20(16-22(21)34-13-12-30-6-3-2-4-7-30)28-18-29-24(19)31-8-10-32(11-9-31)25(35)27-17-23-26-5-14-36-23/h5,14-16,18H,2-4,6-13,17H2,1H3,(H,27,35)
InChIKeyMTSDOZLWJHIQGJ-UHFFFAOYSA-N
XLogP3.16
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (CID 10186631) is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is MTSDOZLWJHIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S2/c1-33-21-15-19-20(16-22(21)34-13-12-30-6-3-2-4-7-30)28-18-29-24(19)31-8-10-32(11-9-31)25(35)27-17-23-26-5-14-36-23/h5,14-16,18H,2-4,6-13,17H2,1H3,(H,27,35).
What are the key properties of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 527.72 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10186631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).