cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone

C20H23N3O4S2 — CID 131668764

IUPACcyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
SMILESCc1nc(CN2CC3(CCN(C(=O)C4CC4)C3)Oc3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C20H23N3O4S2/c1-14-21-16(11-28-14)10-23-13-20(8-9-22(12-20)19(24)15-6-7-15)27-17-4-2-3-5-18(17)29(23,25)26/h2-5,11,15H,6-10,12-13H2,1H3
InChIKeyONRSXICGUBGQFM-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.42
Rot. Bonds3

About cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone

cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 131668764) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
PubChem CID131668764
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Namecyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
SMILESCc1nc(CN2CC3(CCN(C(=O)C4CC4)C3)Oc3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C20H23N3O4S2/c1-14-21-16(11-28-14)10-23-13-20(8-9-22(12-20)19(24)15-6-7-15)27-17-4-2-3-5-18(17)29(23,25)26/h2-5,11,15H,6-10,12-13H2,1H3
InChIKeyONRSXICGUBGQFM-UHFFFAOYSA-N
XLogP2.42
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone (CID 131668764) is cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone is Cc1nc(CN2CC3(CCN(C(=O)C4CC4)C3)Oc3ccccc3S2(=O)=O)cs1.
What is the InChIKey of cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is ONRSXICGUBGQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-14-21-16(11-28-14)10-23-13-20(8-9-22(12-20)19(24)15-6-7-15)27-17-4-2-3-5-18(17)29(23,25)26/h2-5,11,15H,6-10,12-13H2,1H3.
What are the key properties of cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 433.56 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 131668764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).