N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide

C23H22F2N4O4S — CID 123601627

IUPACN-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide
SMILESCC(=O)NS(C)(=O)=Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C23H22F2N4O4S/c1-14(30)29-34(2,31)13-15-8-22-27-21-11-18(19(25)12-26-21)17-5-4-16(24)10-20(17)32-6-3-7-33-23(9-15)28-22/h4-5,8-13H,3,6-7H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyCTSVDCKZUYFBJV-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.44
Rot. Bonds2

About N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide

N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide (PubChem CID 123601627) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide
PubChem CID123601627
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC NameN-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide
SMILESCC(=O)NS(C)(=O)=Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C23H22F2N4O4S/c1-14(30)29-34(2,31)13-15-8-22-27-21-11-18(19(25)12-26-21)17-5-4-16(24)10-20(17)32-6-3-7-33-23(9-15)28-22/h4-5,8-13H,3,6-7H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyCTSVDCKZUYFBJV-UHFFFAOYSA-N
XLogP3.44
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,22-difluoro-15-(methylsulfonylmethyl)-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-nonaene
CID 118442163
(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 methanesulfonate
CID 118437223
(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 118437198
N-[(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]-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 129029738
tert-butyl 2-[(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)methylsulfanyl]acetate
CID 118442351
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(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]carbamate
CID 129029702
2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-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-nonaene
CID 145289172
5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129022752
5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129023409
N-[2-[2-[(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)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 129029696
tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[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]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 178182294
(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 142438646

Frequently Asked Questions

What is the IUPAC name of N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide?
The IUPAC name of N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide (CID 123601627) is N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide.
What is the SMILES notation for N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide?
The canonical SMILES for N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide is CC(=O)NS(C)(=O)=Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide?
The InChIKey is CTSVDCKZUYFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-14(30)29-34(2,31)13-15-8-22-27-21-11-18(19(25)12-26-21)17-5-4-16(24)10-20(17)32-6-3-7-33-23(9-15)28-22/h4-5,8-13H,3,6-7H2,1-2H3,(H,26,27,28)(H,29,30,31).
What are the key properties of N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide?
N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide has a molecular weight of 488.52 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide is sourced from PubChem (CID 123601627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).