N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C21H22N4OS2 — CID 2010986

IUPACN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCc4ccco4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C21H22N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h5,7,10H,3-4,6,8-9,11H2,1-2H3,(H,22,24,25)
InChIKeyXFWPNNUWFZRWKT-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.61
Rot. Bonds6

About N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 2010986) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID2010986
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC NameN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCc4ccco4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C21H22N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h5,7,10H,3-4,6,8-9,11H2,1-2H3,(H,22,24,25)
InChIKeyXFWPNNUWFZRWKT-UHFFFAOYSA-N
XLogP5.61
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl-[2-[(14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethyl]azanium
CID 2008284
N-cyclohexyl-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2009474
7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2047227
N-benzyl-14-methylsulfanyl-7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2017343
N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 4660725
N-(2,2-dimethoxyethyl)-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2008872
N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 4670713
12-(4-benzylpiperidin-1-yl)-7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
CID 2039578
6-N-ethyl-4-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765455
N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002280
N-(3-ethoxypropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002203
N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3610916

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 2010986) is N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCc1nc2sc3c(NCc4ccco4)nc(SC)nc3c2c2c1CCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is XFWPNNUWFZRWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h5,7,10H,3-4,6,8-9,11H2,1-2H3,(H,22,24,25).
What are the key properties of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 410.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 2010986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).