15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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

C22H18N4O4S — CID 86763874

IUPAC15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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
SMILESC/C(=N\O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C22H18N4O4S/c1-11(26-28)12-3-2-4-14(7-12)24-21(27)20-19(23)15-8-13-9-17-18(30-6-5-29-17)10-16(13)25-22(15)31-20/h2-4,7-10,28H,5-6,23H2,1H3,(H,24,27)/b26-11+
InChIKeyNVJLZNJHAPDLHV-KBKYJPHKSA-N
MW434.48 g/mol
LogP4.25
Rot. Bonds3

About 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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

15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 86763874) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 Name15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 CID86763874
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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
SMILESC/C(=N\O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C22H18N4O4S/c1-11(26-28)12-3-2-4-14(7-12)24-21(27)20-19(23)15-8-13-9-17-18(30-6-5-29-17)10-16(13)25-22(15)31-20/h2-4,7-10,28H,5-6,23H2,1H3,(H,24,27)/b26-11+
InChIKeyNVJLZNJHAPDLHV-KBKYJPHKSA-N
XLogP4.25
TPSA119.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 86763874) is 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 C/C(=N\O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1.
What is the InChIKey of 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 NVJLZNJHAPDLHV-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-11(26-28)12-3-2-4-14(7-12)24-21(27)20-19(23)15-8-13-9-17-18(30-6-5-29-17)10-16(13)25-22(15)31-20/h2-4,7-10,28H,5-6,23H2,1H3,(H,24,27)/b26-11+.
What are the key properties of 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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?
15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 434.48 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-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 86763874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).