N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

C18H22N4OS — CID 2893200

IUPACN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCCC(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)
InChIKeyRMSDKVXUYOFYGE-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.30
Rot. Bonds3

About N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (PubChem CID 2893200) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.

Molecular Properties

Compound NameN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
PubChem CID2893200
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCCC(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)
InChIKeyRMSDKVXUYOFYGE-UHFFFAOYSA-N
XLogP4.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The IUPAC name of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (CID 2893200) is N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.
What is the SMILES notation for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The canonical SMILES for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is CCC(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The InChIKey is RMSDKVXUYOFYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21).
What are the key properties of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine has a molecular weight of 342.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is sourced from PubChem (CID 2893200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).