5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide

About 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide

5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide (PubChem CID 170981194) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide
PubChem CID	170981194
Molecular Formula	C25H30N6O3S
Molecular Weight	494.62 g/mol
Exact Mass	494.21
IUPAC Name	5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide
SMILES	CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC5COC5)nc4C)CC3)ccc2c1=S
InChI	InChI=1S/C25H30N6O3S/c1-3-31-24(35)19-5-4-17(12-21(19)28-25(31)33)13-29-8-10-30(11-9-29)22-7-6-20(26-16(22)2)23(32)27-18-14-34-15-18/h4-7,12,18H,3,8-11,13-15H2,1-2H3,(H,27,32)(H,28,33)
InChIKey	OZGRFGIVXOQSAC-UHFFFAOYSA-N
XLogP	2.23
TPSA	95.49 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide (CID 170981194) is 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC5COC5)nc4C)CC3)ccc2c1=S.

What is the InChIKey of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide?

The InChIKey is OZGRFGIVXOQSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-3-31-24(35)19-5-4-17(12-21(19)28-25(31)33)13-29-8-10-30(11-9-29)22-7-6-20(26-16(22)2)23(32)27-18-14-34-15-18/h4-7,12,18H,3,8-11,13-15H2,1-2H3,(H,27,32)(H,28,33).

What are the key properties of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide?

5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170981194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).