4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C21H27N5O4S — CID 118491903

IUPAC4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCc1noc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc12
InChIInChI=1S/C21H27N5O4S/c1-2-19-18-7-6-17(15-20(18)30-24-19)29-13-5-3-4-10-25-11-12-26(31(25,27)28)16-8-9-23-21(22)14-16/h6-9,14-15H,2-5,10-13H2,1H3,(H2,22,23)
InChIKeyBUQKLCVMWVGGAS-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.98
Rot. Bonds9

About 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491903) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491903
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCc1noc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc12
InChIInChI=1S/C21H27N5O4S/c1-2-19-18-7-6-17(15-20(18)30-24-19)29-13-5-3-4-10-25-11-12-26(31(25,27)28)16-8-9-23-21(22)14-16/h6-9,14-15H,2-5,10-13H2,1H3,(H2,22,23)
InChIKeyBUQKLCVMWVGGAS-UHFFFAOYSA-N
XLogP2.98
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491903) is 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCc1noc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc12.
What is the InChIKey of 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is BUQKLCVMWVGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-2-19-18-7-6-17(15-20(18)30-24-19)29-13-5-3-4-10-25-11-12-26(31(25,27)28)16-8-9-23-21(22)14-16/h6-9,14-15H,2-5,10-13H2,1H3,(H2,22,23).
What are the key properties of 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 445.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(3-ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).