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

C27H35N7O2S — CID 10229841

IUPAC4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C27H35N7O2S/c1-35-24-16-22-23(17-25(24)36-15-14-32-8-3-2-4-9-32)30-20-31-26(22)33-10-12-34(13-11-33)27(37)29-19-21-6-5-7-28-18-21/h5-7,16-18,20H,2-4,8-15,19H2,1H3,(H,29,37)
InChIKeyXOMXLJWSXFOKGB-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.09
Rot. Bonds8

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

4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 10229841) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID10229841
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C27H35N7O2S/c1-35-24-16-22-23(17-25(24)36-15-14-32-8-3-2-4-9-32)30-20-31-26(22)33-10-12-34(13-11-33)27(37)29-19-21-6-5-7-28-18-21/h5-7,16-18,20H,2-4,8-15,19H2,1H3,(H,29,37)
InChIKeyXOMXLJWSXFOKGB-UHFFFAOYSA-N
XLogP3.09
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 10229841) is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is XOMXLJWSXFOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-35-24-16-22-23(17-25(24)36-15-14-32-8-3-2-4-9-32)30-20-31-26(22)33-10-12-34(13-11-33)27(37)29-19-21-6-5-7-28-18-21/h5-7,16-18,20H,2-4,8-15,19H2,1H3,(H,29,37).
What are the key properties of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 521.69 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).