(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide

C23H27ClN6O3S — CID 169147126

IUPAC(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCN(CC#N)SC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=1S/C23H27ClN6O3S/c1-29(10-9-25)34-23(7-8-23)14-33-20(27)19-16(12-26)11-18(22(32)30(19)2)21(31)28-13-15-3-5-17(24)6-4-15/h3-6,11-12H,7-8,10,13-14,26-27H2,1-2H3,(H,28,31)/b16-12-,20-19-
InChIKeyQWKQMWZZVLMOKD-ZZCYQEOYSA-N
MW503.03 g/mol
LogP0.34
Rot. Bonds9

About (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide

(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 169147126) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID169147126
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC Name(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCN(CC#N)SC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=1S/C23H27ClN6O3S/c1-29(10-9-25)34-23(7-8-23)14-33-20(27)19-16(12-26)11-18(22(32)30(19)2)21(31)28-13-15-3-5-17(24)6-4-15/h3-6,11-12H,7-8,10,13-14,26-27H2,1-2H3,(H,28,31)/b16-12-,20-19-
InChIKeyQWKQMWZZVLMOKD-ZZCYQEOYSA-N
XLogP0.34
TPSA139.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 169147126) is (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is CN(CC#N)SC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1.
What is the InChIKey of (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is QWKQMWZZVLMOKD-ZZCYQEOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-29(10-9-25)34-23(7-8-23)14-33-20(27)19-16(12-26)11-18(22(32)30(19)2)21(31)28-13-15-3-5-17(24)6-4-15/h3-6,11-12H,7-8,10,13-14,26-27H2,1-2H3,(H,28,31)/b16-12-,20-19-.
What are the key properties of (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-6-[amino-[[1-[cyanomethyl(methyl)amino]sulfanylcyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 169147126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).