4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C24H27ClN4O3S — CID 118492119

IUPAC4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESNc1cc(N2CCN(CCCCCOc3ccc(-c4ccc(Cl)cc4)cc3)S2(=O)=O)ccn1
InChIInChI=1S/C24H27ClN4O3S/c25-21-8-4-19(5-9-21)20-6-10-23(11-7-20)32-17-3-1-2-14-28-15-16-29(33(28,30)31)22-12-13-27-24(26)18-22/h4-13,18H,1-3,14-17H2,(H2,26,27)
InChIKeyZSMJSYLPPIPRCB-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.60
Rot. Bonds9

About 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118492119) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118492119
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESNc1cc(N2CCN(CCCCCOc3ccc(-c4ccc(Cl)cc4)cc3)S2(=O)=O)ccn1
InChIInChI=1S/C24H27ClN4O3S/c25-21-8-4-19(5-9-21)20-6-10-23(11-7-20)32-17-3-1-2-14-28-15-16-29(33(28,30)31)22-12-13-27-24(26)18-22/h4-13,18H,1-3,14-17H2,(H2,26,27)
InChIKeyZSMJSYLPPIPRCB-UHFFFAOYSA-N
XLogP4.60
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 118491918
4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491892
4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492152
4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491931
ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate
CID 140777161
4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine
CID 142734972
5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492170
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-[4-(4-bromophenyl)phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 10367867
4-[2-(4-chlorophenoxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70751740
4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 144953178

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118492119) is 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is Nc1cc(N2CCN(CCCCCOc3ccc(-c4ccc(Cl)cc4)cc3)S2(=O)=O)ccn1.
What is the InChIKey of 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is ZSMJSYLPPIPRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c25-21-8-4-19(5-9-21)20-6-10-23(11-7-20)32-17-3-1-2-14-28-15-16-29(33(28,30)31)22-12-13-27-24(26)18-22/h4-13,18H,1-3,14-17H2,(H2,26,27).
What are the key properties of 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 487.03 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118492119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).