N-tert-butyl-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 702962

IUPACN-tert-butyl-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
SMILESCC(C)(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-17(2,3)22-15-14-13(19-9-20-15)11-6-10-8-23-18(4,5)7-12(10)21-16(11)24-14/h6,9H,7-8H2,1-5H3,(H,19,20,22)
InChIKeyYUKCNBYSEWJIHH-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.30
Rot. Bonds1

About N-tert-butyl-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-tert-butyl-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 702962) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-tert-butyl-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-tert-butyl-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 CID702962
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-tert-butyl-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
SMILESCC(C)(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-17(2,3)22-15-14-13(19-9-20-15)11-6-10-8-23-18(4,5)7-12(10)21-16(11)24-14/h6,9H,7-8H2,1-5H3,(H,19,20,22)
InChIKeyYUKCNBYSEWJIHH-UHFFFAOYSA-N
XLogP4.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
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-tert-butyl-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-tert-butyl-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-tert-butyl-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 702962) is N-tert-butyl-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-tert-butyl-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-tert-butyl-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 CC(C)(C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of N-tert-butyl-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 YUKCNBYSEWJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-17(2,3)22-15-14-13(19-9-20-15)11-6-10-8-23-18(4,5)7-12(10)21-16(11)24-14/h6,9H,7-8H2,1-5H3,(H,19,20,22).
What are the key properties of N-tert-butyl-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-tert-butyl-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, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-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 702962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).