N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide

C20H20N6OS — CID 171542184

IUPACN-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide
SMILES[H]/N=C(\C)N(/C(C=C)=N/[H])c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C20H20N6OS/c1-4-15(22)26(11(3)21)16-8-5-12-13(25-16)6-7-14-17(12)18-19(28-14)20(27)24-10(2)9-23-18/h4-8,10,21-23H,1,9H2,2-3H3,(H,24,27)/b21-11+,22-15+/t10-/m1/s1
InChIKeyUQRWQJDFCZWIAT-YYZSVGTISA-N
MW392.49 g/mol
LogP3.96
Rot. Bonds2

About N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide

N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide (PubChem CID 171542184) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide
PubChem CID171542184
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide
SMILES[H]/N=C(\C)N(/C(C=C)=N/[H])c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C20H20N6OS/c1-4-15(22)26(11(3)21)16-8-5-12-13(25-16)6-7-14-17(12)18-19(28-14)20(27)24-10(2)9-23-18/h4-8,10,21-23H,1,9H2,2-3H3,(H,24,27)/b21-11+,22-15+/t10-/m1/s1
InChIKeyUQRWQJDFCZWIAT-YYZSVGTISA-N
XLogP3.96
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide?
The IUPAC name of N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide (CID 171542184) is N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide.
What is the SMILES notation for N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide?
The canonical SMILES for N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide is [H]/N=C(\C)N(/C(C=C)=N/[H])c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.
What is the InChIKey of N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide?
The InChIKey is UQRWQJDFCZWIAT-YYZSVGTISA-N. The full InChI is InChI=1S/C20H20N6OS/c1-4-15(22)26(11(3)21)16-8-5-12-13(25-16)6-7-14-17(12)18-19(28-14)20(27)24-10(2)9-23-18/h4-8,10,21-23H,1,9H2,2-3H3,(H,24,27)/b21-11+,22-15+/t10-/m1/s1.
What are the key properties of N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide?
N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide has a molecular weight of 392.49 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide is sourced from PubChem (CID 171542184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).