5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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

C25H23N5OS2 — CID 167409614

IUPAC5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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
SMILESCC1(C)Cc2nc3sc4c(NCCc5ccc(-c6nccs6)cc5)ncnc4c3cc2CO1
InChIInChI=1S/C25H23N5OS2/c1-25(2)12-19-17(13-31-25)11-18-20-21(33-24(18)30-19)22(29-14-28-20)26-8-7-15-3-5-16(6-4-15)23-27-9-10-32-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,28,29)
InChIKeyPHYHMPYDYZKYLT-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.87
Rot. Bonds5

About 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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

5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 167409614) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 Name5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 CID167409614
Molecular FormulaC25H23N5OS2
Molecular Weight473.63 g/mol
Exact Mass473.13
IUPAC Name5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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
SMILESCC1(C)Cc2nc3sc4c(NCCc5ccc(-c6nccs6)cc5)ncnc4c3cc2CO1
InChIInChI=1S/C25H23N5OS2/c1-25(2)12-19-17(13-31-25)11-18-20-21(33-24(18)30-19)22(29-14-28-20)26-8-7-15-3-5-16(6-4-15)23-27-9-10-32-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,28,29)
InChIKeyPHYHMPYDYZKYLT-UHFFFAOYSA-N
XLogP5.87
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 167409614) is 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 CC1(C)Cc2nc3sc4c(NCCc5ccc(-c6nccs6)cc5)ncnc4c3cc2CO1.
What is the InChIKey of 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 PHYHMPYDYZKYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS2/c1-25(2)12-19-17(13-31-25)11-18-20-21(33-24(18)30-19)22(29-14-28-20)26-8-7-15-3-5-16(6-4-15)23-27-9-10-32-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,28,29).
What are the key properties of 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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?
5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 473.63 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-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 167409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).