2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine

C20H26N4S2 — CID 4282663

IUPAC2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine
SMILESCCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H26N4S2/c1-4-5-9-15-13-7-6-8-14(13)16-17-18(26-19(16)23-15)20(22-12-21-17)25-11-10-24(2)3/h12H,4-11H2,1-3H3
InChIKeyQSWCNAHQOVQMEL-UHFFFAOYSA-N
MW386.59 g/mol
LogP4.72
Rot. Bonds7

About 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine

2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine (PubChem CID 4282663) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine
PubChem CID4282663
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine
SMILESCCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H26N4S2/c1-4-5-9-15-13-7-6-8-14(13)16-17-18(26-19(16)23-15)20(22-12-21-17)25-11-10-24(2)3/h12H,4-11H2,1-3H3
InChIKeyQSWCNAHQOVQMEL-UHFFFAOYSA-N
XLogP4.72
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine (CID 4282663) is 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine is CCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine?
The InChIKey is QSWCNAHQOVQMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c1-4-5-9-15-13-7-6-8-14(13)16-17-18(26-19(16)23-15)20(22-12-21-17)25-11-10-24(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine?
2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine has a molecular weight of 386.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-butyl-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)sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 4282663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).