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

C22H28N4S2 — CID 2009474

IUPACN-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
SMILESCCCc1nc2sc3c(NC4CCCCC4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C22H28N4S2/c1-3-8-16-14-11-7-12-15(14)17-18-19(28-21(17)24-16)20(26-22(25-18)27-2)23-13-9-5-4-6-10-13/h13H,3-12H2,1-2H3,(H,23,25,26)
InChIKeyHUTOTNIJFYIYRO-UHFFFAOYSA-N
MW412.63 g/mol
LogP6.15
Rot. Bonds5

About 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

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 (PubChem CID 2009474) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID2009474
Molecular FormulaC22H28N4S2
Molecular Weight412.63 g/mol
Exact Mass412.18
IUPAC NameN-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
SMILESCCCc1nc2sc3c(NC4CCCCC4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C22H28N4S2/c1-3-8-16-14-11-7-12-15(14)17-18-19(28-21(17)24-16)20(26-22(25-18)27-2)23-13-9-5-4-6-10-13/h13H,3-12H2,1-2H3,(H,23,25,26)
InChIKeyHUTOTNIJFYIYRO-UHFFFAOYSA-N
XLogP6.15
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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

14-methylsulfanyl-N-(oxolan-2-ylmethyl)-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 3734059
3-[(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]propan-1-ol
CID 2024382
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-(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
7-(2-methylpropyl)-14-methylsulfanyl-N-(oxolan-2-ylmethyl)-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 3401498
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-(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
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
(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-yl)hydrazine
CID 2006467
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
2-[(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-yl)amino]ethanol
CID 2001444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc2sc3c(NC4CCCCC4)nc(SC)nc3c2c2c1CCC2.
What is the InChIKey of 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?
The InChIKey is HUTOTNIJFYIYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S2/c1-3-8-16-14-11-7-12-15(14)17-18-19(28-21(17)24-16)20(26-22(25-18)27-2)23-13-9-5-4-6-10-13/h13H,3-12H2,1-2H3,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 412.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2009474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).