1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one

C22H26N2O3S — CID 11538551

IUPAC1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H26N2O3S/c1-17(2)24-22(25)20(21(28(24,26)27)19-14-7-4-8-15-19)23-16-10-9-13-18-11-5-3-6-12-18/h3-8,11-12,14-15,17,23H,9-10,13,16H2,1-2H3
InChIKeyNTLOUTBPNGQZRS-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.55
Rot. Bonds8

About 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one

1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one (PubChem CID 11538551) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one
PubChem CID11538551
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H26N2O3S/c1-17(2)24-22(25)20(21(28(24,26)27)19-14-7-4-8-15-19)23-16-10-9-13-18-11-5-3-6-12-18/h3-8,11-12,14-15,17,23H,9-10,13,16H2,1-2H3
InChIKeyNTLOUTBPNGQZRS-UHFFFAOYSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one?
The IUPAC name of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one (CID 11538551) is 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one.
What is the SMILES notation for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one?
The canonical SMILES for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one is CC(C)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one?
The InChIKey is NTLOUTBPNGQZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17(2)24-22(25)20(21(28(24,26)27)19-14-7-4-8-15-19)23-16-10-9-13-18-11-5-3-6-12-18/h3-8,11-12,14-15,17,23H,9-10,13,16H2,1-2H3.
What are the key properties of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one?
1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 398.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 11538551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).