N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide

C26H34N6O4S — CID 123325888

IUPACN-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccco4)CC3)nc(=O)[nH]c2cc1OCCC1CCCCN1
InChIInChI=1S/C26H34N6O4S/c1-34-22-15-20-21(16-23(22)36-14-7-18-5-2-3-8-27-18)29-25(33)30-24(20)31-9-11-32(12-10-31)26(37)28-17-19-6-4-13-35-19/h4,6,13,15-16,18,27H,2-3,5,7-12,14,17H2,1H3,(H,28,37)(H,29,30,33)
InChIKeyMGKCUQZDSBFNCH-UHFFFAOYSA-N
MW526.66 g/mol
LogP2.63
Rot. Bonds8

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

N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 123325888) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID123325888
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC NameN-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccco4)CC3)nc(=O)[nH]c2cc1OCCC1CCCCN1
InChIInChI=1S/C26H34N6O4S/c1-34-22-15-20-21(16-23(22)36-14-7-18-5-2-3-8-27-18)29-25(33)30-24(20)31-9-11-32(12-10-31)26(37)28-17-19-6-4-13-35-19/h4,6,13,15-16,18,27H,2-3,5,7-12,14,17H2,1H3,(H,28,37)(H,29,30,33)
InChIKeyMGKCUQZDSBFNCH-UHFFFAOYSA-N
XLogP2.63
TPSA107.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.63
H-Bond Donors ≤ 53
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 N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide (CID 123325888) is N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccco4)CC3)nc(=O)[nH]c2cc1OCCC1CCCCN1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is MGKCUQZDSBFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-34-22-15-20-21(16-23(22)36-14-7-18-5-2-3-8-27-18)29-25(33)30-24(20)31-9-11-32(12-10-31)26(37)28-17-19-6-4-13-35-19/h4,6,13,15-16,18,27H,2-3,5,7-12,14,17H2,1H3,(H,28,37)(H,29,30,33).
What are the key properties of N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 526.66 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[6-methoxy-2-oxo-7-(2-piperidin-2-ylethoxy)-1H-quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 123325888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).