4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol

C22H29N3O4S — CID 22376162

IUPAC4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol
SMILESCCCN1C(N2CCN(c3ccc(O)cc3)CC2)Cc2c(OC)cccc2S1(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-3-11-25-22(16-19-20(29-2)5-4-6-21(19)30(25,27)28)24-14-12-23(13-15-24)17-7-9-18(26)10-8-17/h4-10,22,26H,3,11-16H2,1-2H3
InChIKeyMPNRJWDUGCUHDO-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.51
Rot. Bonds5

About 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol

4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol (PubChem CID 22376162) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol
PubChem CID22376162
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol
SMILESCCCN1C(N2CCN(c3ccc(O)cc3)CC2)Cc2c(OC)cccc2S1(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-3-11-25-22(16-19-20(29-2)5-4-6-21(19)30(25,27)28)24-14-12-23(13-15-24)17-7-9-18(26)10-8-17/h4-10,22,26H,3,11-16H2,1-2H3
InChIKeyMPNRJWDUGCUHDO-UHFFFAOYSA-N
XLogP2.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol (CID 22376162) is 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol is CCCN1C(N2CCN(c3ccc(O)cc3)CC2)Cc2c(OC)cccc2S1(=O)=O.
What is the InChIKey of 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol?
The InChIKey is MPNRJWDUGCUHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-11-25-22(16-19-20(29-2)5-4-6-21(19)30(25,27)28)24-14-12-23(13-15-24)17-7-9-18(26)10-8-17/h4-10,22,26H,3,11-16H2,1-2H3.
What are the key properties of 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol?
4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol has a molecular weight of 431.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methoxy-1,1-dioxo-2-propyl-3,4-dihydro-1λ6,2-benzothiazin-3-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 22376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).