1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea

C24H25F2N5O4S — CID 118442156

IUPAC1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea
SMILESCCNC(=O)N=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C24H25F2N5O4S/c1-3-27-24(32)31-36(2,33)14-15-9-22-29-21-12-18(19(26)13-28-21)17-6-5-16(25)11-20(17)34-7-4-8-35-23(10-15)30-22/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeySMRADGVAISSNQD-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.65
Rot. Bonds3

About 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea

1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea (PubChem CID 118442156) has the molecular formula C24H25F2N5O4S and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea.

Molecular Properties

Compound Name1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea
PubChem CID118442156
Molecular FormulaC24H25F2N5O4S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea
SMILESCCNC(=O)N=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C24H25F2N5O4S/c1-3-27-24(32)31-36(2,33)14-15-9-22-29-21-12-18(19(26)13-28-21)17-6-5-16(25)11-20(17)34-7-4-8-35-23(10-15)30-22/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeySMRADGVAISSNQD-UHFFFAOYSA-N
XLogP4.65
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea?
The IUPAC name of 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea (CID 118442156) is 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea.
What is the SMILES notation for 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea?
The canonical SMILES for 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea is CCNC(=O)N=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea?
The InChIKey is SMRADGVAISSNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4S/c1-3-27-24(32)31-36(2,33)14-15-9-22-29-21-12-18(19(26)13-28-21)17-6-5-16(25)11-20(17)34-7-4-8-35-23(10-15)30-22/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea?
1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea has a molecular weight of 517.56 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-3-ethylurea is sourced from PubChem (CID 118442156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).