N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

C17H21N3OS2 — CID 860018

IUPACN-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)NC1CCCCC1
InChIInChI=1S/C17H21N3OS2/c21-14(20-11-5-2-1-3-6-11)9-22-16-15-12-7-4-8-13(12)23-17(15)19-10-18-16/h10-11H,1-9H2,(H,20,21)
InChIKeyDNKASBZYXCUAMY-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.72
Rot. Bonds4

About N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 860018) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
PubChem CID860018
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC NameN-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)NC1CCCCC1
InChIInChI=1S/C17H21N3OS2/c21-14(20-11-5-2-1-3-6-11)9-22-16-15-12-7-4-8-13(12)23-17(15)19-10-18-16/h10-11H,1-9H2,(H,20,21)
InChIKeyDNKASBZYXCUAMY-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (CID 860018) is N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCC3)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The InChIKey is DNKASBZYXCUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c21-14(20-11-5-2-1-3-6-11)9-22-16-15-12-7-4-8-13(12)23-17(15)19-10-18-16/h10-11H,1-9H2,(H,20,21).
What are the key properties of N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 347.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 860018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).