N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C26H25N3O2S — CID 46340418

IUPACN-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(NCc1ccco1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccccc1
InChIInChI=1S/C26H25N3O2S/c30-26(27-16-19-10-7-15-31-19)29-17-21-20-11-4-5-13-23(20)32-25(21)28-14-6-12-22(28)24(29)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,24H,4-5,11,13,16-17H2,(H,27,30)
InChIKeySYSHZJHQTFNSLI-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.83
Rot. Bonds3

About N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340418) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340418
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(NCc1ccco1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccccc1
InChIInChI=1S/C26H25N3O2S/c30-26(27-16-19-10-7-15-31-19)29-17-21-20-11-4-5-13-23(20)32-25(21)28-14-6-12-22(28)24(29)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,24H,4-5,11,13,16-17H2,(H,27,30)
InChIKeySYSHZJHQTFNSLI-UHFFFAOYSA-N
XLogP5.83
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340456
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
CID 92880370
(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749621
(4R)-N-(furan-2-ylmethyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747843
7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948084
7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948031
(7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873328
1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone
CID 92880358
7-(4-methoxyphenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92867531

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340418) is N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(NCc1ccco1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccccc1.
What is the InChIKey of N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is SYSHZJHQTFNSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c30-26(27-16-19-10-7-15-31-19)29-17-21-20-11-4-5-13-23(20)32-25(21)28-14-6-12-22(28)24(29)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,24H,4-5,11,13,16-17H2,(H,27,30).
What are the key properties of N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).