4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C20H23N5OS — CID 20824023

IUPAC4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccco4)sc3n12
InChIInChI=1S/C20H23N5OS/c1-14-13-22-19-18(21-7-10-24-8-3-2-4-9-24)23-15-12-17(16-6-5-11-26-16)27-20(15)25(14)19/h5-6,11-13H,2-4,7-10H2,1H3,(H,21,23)
InChIKeyBEKDHZDURVFMHI-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.41
Rot. Bonds5

About 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20824023) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20824023
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccco4)sc3n12
InChIInChI=1S/C20H23N5OS/c1-14-13-22-19-18(21-7-10-24-8-3-2-4-9-24)23-15-12-17(16-6-5-11-26-16)27-20(15)25(14)19/h5-6,11-13H,2-4,7-10H2,1H3,(H,21,23)
InChIKeyBEKDHZDURVFMHI-UHFFFAOYSA-N
XLogP4.41
TPSA58.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20824023) is 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is Cc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccco4)sc3n12.
What is the InChIKey of 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is BEKDHZDURVFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-14-13-22-19-18(21-7-10-24-8-3-2-4-9-24)23-15-12-17(16-6-5-11-26-16)27-20(15)25(14)19/h5-6,11-13H,2-4,7-10H2,1H3,(H,21,23).
What are the key properties of 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 381.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-12-methyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20824023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).