8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C24H21N5O2S — CID 2014935

IUPAC8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c23)CO1
InChIInChI=1S/C24H21N5O2S/c1-24(2)10-15-16(12-31-24)19(17-7-5-9-30-17)29-23-18(15)20-21(32-23)22(28-13-27-20)26-11-14-6-3-4-8-25-14/h3-9,13H,10-12H2,1-2H3,(H,26,27,28)
InChIKeyBTIFYEGKKMJXNE-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.36
Rot. Bonds4

About 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 2014935) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID2014935
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c23)CO1
InChIInChI=1S/C24H21N5O2S/c1-24(2)10-15-16(12-31-24)19(17-7-5-9-30-17)29-23-18(15)20-21(32-23)22(28-13-27-20)26-11-14-6-3-4-8-25-14/h3-9,13H,10-12H2,1-2H3,(H,26,27,28)
InChIKeyBTIFYEGKKMJXNE-UHFFFAOYSA-N
XLogP5.36
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 2014935) is 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c23)CO1.
What is the InChIKey of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is BTIFYEGKKMJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-24(2)10-15-16(12-31-24)19(17-7-5-9-30-17)29-23-18(15)20-21(32-23)22(28-13-27-20)26-11-14-6-3-4-8-25-14/h3-9,13H,10-12H2,1-2H3,(H,26,27,28).
What are the key properties of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 443.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 2014935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).