4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C21H22ClN5OS — CID 1038122

IUPAC4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C21H22ClN5OS/c1-20(2)9-14-16-18-24-15(10-28-13-7-5-12(22)6-8-13)25-27(18)11-23-19(16)29-17(14)21(3,4)26-20/h5-8,11,26H,9-10H2,1-4H3
InChIKeyWIPMPKKZRNHALC-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.73
Rot. Bonds3

About 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1038122) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID1038122
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C21H22ClN5OS/c1-20(2)9-14-16-18-24-15(10-28-13-7-5-12(22)6-8-13)25-27(18)11-23-19(16)29-17(14)21(3,4)26-20/h5-8,11,26H,9-10H2,1-4H3
InChIKeyWIPMPKKZRNHALC-UHFFFAOYSA-N
XLogP4.73
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1038122) is 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is WIPMPKKZRNHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-20(2)9-14-16-18-24-15(10-28-13-7-5-12(22)6-8-13)25-27(18)11-23-19(16)29-17(14)21(3,4)26-20/h5-8,11,26H,9-10H2,1-4H3.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 427.96 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).