N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide

C19H19Cl2N5O4S — CID 121264099

IUPACN-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(Cl)cc4Cl)ccc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C19H19Cl2N5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/m0/s1
InChIKeyMQGUDCZSNZTAGD-HNAYVOBHSA-N
MW484.37 g/mol
LogP2.60
Rot. Bonds2

About N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide

N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 121264099) has the molecular formula C19H19Cl2N5O4S and a molecular weight of 484.37 g/mol. Its IUPAC name is N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide
PubChem CID121264099
Molecular FormulaC19H19Cl2N5O4S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC NameN-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(Cl)cc4Cl)ccc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C19H19Cl2N5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/m0/s1
InChIKeyMQGUDCZSNZTAGD-HNAYVOBHSA-N
XLogP2.60
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide (CID 121264099) is N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide is CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ncc(Cl)cc4Cl)ccc3OCC[C@@H]2S1(=O)=O.
What is the InChIKey of N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is MQGUDCZSNZTAGD-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/m0/s1.
What are the key properties of N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide?
N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 484.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 121264099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).