1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea

C22H19N5OS — CID 6540027

IUPAC1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIInChI=1S/C22H19N5OS/c1-12-3-2-4-14(9-12)26-22(28)27-15-6-7-16-13(10-15)5-8-17-18(16)19-20(23)24-11-25-21(19)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyXLFYOIVELARSKP-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.99
Rot. Bonds2

About 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea

1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea (PubChem CID 6540027) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea
PubChem CID6540027
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIInChI=1S/C22H19N5OS/c1-12-3-2-4-14(9-12)26-22(28)27-15-6-7-16-13(10-15)5-8-17-18(16)19-20(23)24-11-25-21(19)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyXLFYOIVELARSKP-UHFFFAOYSA-N
XLogP4.99
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea (CID 6540027) is 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1.
What is the InChIKey of 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea?
The InChIKey is XLFYOIVELARSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-12-3-2-4-14(9-12)26-22(28)27-15-6-7-16-13(10-15)5-8-17-18(16)19-20(23)24-11-25-21(19)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea?
1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea has a molecular weight of 401.50 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).