N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide

C17H13N5O3S — CID 27877189

IUPACN-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cccnc1
InChIInChI=1S/C17H13N5O3S/c23-14(11-5-4-8-18-9-11)21-19-10-13-15(24)20-17(26)22(16(13)25)12-6-2-1-3-7-12/h1-10,13H,(H,21,23)(H,20,24,26)/b19-10-/t13-/m1/s1
InChIKeyLWIOTABKFGSDDP-XTBHVRTMSA-N
MW367.39 g/mol
LogP0.86
Rot. Bonds4

About N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide

N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 27877189) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID27877189
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC NameN-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cccnc1
InChIInChI=1S/C17H13N5O3S/c23-14(11-5-4-8-18-9-11)21-19-10-13-15(24)20-17(26)22(16(13)25)12-6-2-1-3-7-12/h1-10,13H,(H,21,23)(H,20,24,26)/b19-10-/t13-/m1/s1
InChIKeyLWIOTABKFGSDDP-XTBHVRTMSA-N
XLogP0.86
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide (CID 27877189) is N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide is O=C(N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cccnc1.
What is the InChIKey of N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is LWIOTABKFGSDDP-XTBHVRTMSA-N. The full InChI is InChI=1S/C17H13N5O3S/c23-14(11-5-4-8-18-9-11)21-19-10-13-15(24)20-17(26)22(16(13)25)12-6-2-1-3-7-12/h1-10,13H,(H,21,23)(H,20,24,26)/b19-10-/t13-/m1/s1.
What are the key properties of N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide?
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 27877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).