[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone

C19H21ClN4O3S — CID 97440959

IUPAC[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H21ClN4O3S/c20-17-3-1-2-14(10-17)12-24-13-16-5-8-23(9-6-18(16)28(24,26)27)19(25)15-4-7-21-22-11-15/h1-4,7,10-11,16,18H,5-6,8-9,12-13H2/t16-,18-/m1/s1
InChIKeyBAXAXDGSUSRMOV-SJLPKXTDSA-N
MW420.92 g/mol
LogP2.20
Rot. Bonds3

About [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone

[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone (PubChem CID 97440959) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone
PubChem CID97440959
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H21ClN4O3S/c20-17-3-1-2-14(10-17)12-24-13-16-5-8-23(9-6-18(16)28(24,26)27)19(25)15-4-7-21-22-11-15/h1-4,7,10-11,16,18H,5-6,8-9,12-13H2/t16-,18-/m1/s1
InChIKeyBAXAXDGSUSRMOV-SJLPKXTDSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone (CID 97440959) is [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone?
The InChIKey is BAXAXDGSUSRMOV-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c20-17-3-1-2-14(10-17)12-24-13-16-5-8-23(9-6-18(16)28(24,26)27)19(25)15-4-7-21-22-11-15/h1-4,7,10-11,16,18H,5-6,8-9,12-13H2/t16-,18-/m1/s1.
What are the key properties of [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone?
[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone has a molecular weight of 420.92 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97440959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).