N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

C22H17N3O4S — CID 86763644

IUPACN-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)cc1
InChIInChI=1S/C22H17N3O4S/c1-11(26)12-2-4-14(5-3-12)24-21(27)20-19(23)15-8-13-9-17-18(29-7-6-28-17)10-16(13)25-22(15)30-20/h2-5,8-10H,6-7,23H2,1H3,(H,24,27)
InChIKeySPIYNMDXLYMTLB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.26
Rot. Bonds3

About N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (PubChem CID 86763644) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
PubChem CID86763644
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)cc1
InChIInChI=1S/C22H17N3O4S/c1-11(26)12-2-4-14(5-3-12)24-21(27)20-19(23)15-8-13-9-17-18(29-7-6-28-17)10-16(13)25-22(15)30-20/h2-5,8-10H,6-7,23H2,1H3,(H,24,27)
InChIKeySPIYNMDXLYMTLB-UHFFFAOYSA-N
XLogP4.26
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (CID 86763644) is N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is CC(=O)c1ccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)cc1.
What is the InChIKey of N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The InChIKey is SPIYNMDXLYMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-11(26)12-2-4-14(5-3-12)24-21(27)20-19(23)15-8-13-9-17-18(29-7-6-28-17)10-16(13)25-22(15)30-20/h2-5,8-10H,6-7,23H2,1H3,(H,24,27).
What are the key properties of N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is sourced from PubChem (CID 86763644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).