3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

C26H29N5O6S — CID 6616281

IUPAC3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
SMILESCc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1
InChIInChI=1S/C26H29N5O6S/c1-16(2)35-11-5-9-27-24(33)18-7-8-20-21(13-18)28-26(31(25(20)34)14-19-6-4-10-36-19)38-15-23(32)29-22-12-17(3)37-30-22/h4,6-8,10,12-13,16H,5,9,11,14-15H2,1-3H3,(H,27,33)(H,29,30,32)
InChIKeyZGLKYCFPSWXZSJ-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.61
Rot. Bonds12

About 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (PubChem CID 6616281) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
PubChem CID6616281
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
SMILESCc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1
InChIInChI=1S/C26H29N5O6S/c1-16(2)35-11-5-9-27-24(33)18-7-8-20-21(13-18)28-26(31(25(20)34)14-19-6-4-10-36-19)38-15-23(32)29-22-12-17(3)37-30-22/h4,6-8,10,12-13,16H,5,9,11,14-15H2,1-3H3,(H,27,33)(H,29,30,32)
InChIKeyZGLKYCFPSWXZSJ-UHFFFAOYSA-N
XLogP3.61
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (CID 6616281) is 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is Cc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?
The InChIKey is ZGLKYCFPSWXZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-16(2)35-11-5-9-27-24(33)18-7-8-20-21(13-18)28-26(31(25(20)34)14-19-6-4-10-36-19)38-15-23(32)29-22-12-17(3)37-30-22/h4,6-8,10,12-13,16H,5,9,11,14-15H2,1-3H3,(H,27,33)(H,29,30,32).
What are the key properties of 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?
3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is sourced from PubChem (CID 6616281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).