4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

C18H22F2N2O3S — CID 11682450

IUPAC4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)N1C(=O)C(NC2CCC(F)(F)CC2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H22F2N2O3S/c1-12(2)22-17(23)15(21-14-8-10-18(19,20)11-9-14)16(26(22,24)25)13-6-4-3-5-7-13/h3-7,12,14,21H,8-11H2,1-2H3
InChIKeyNRBPMJGFSLWYDU-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.10
Rot. Bonds4

About 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (PubChem CID 11682450) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
PubChem CID11682450
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)N1C(=O)C(NC2CCC(F)(F)CC2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H22F2N2O3S/c1-12(2)22-17(23)15(21-14-8-10-18(19,20)11-9-14)16(26(22,24)25)13-6-4-3-5-7-13/h3-7,12,14,21H,8-11H2,1-2H3
InChIKeyNRBPMJGFSLWYDU-UHFFFAOYSA-N
XLogP3.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (CID 11682450) is 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is CC(C)N1C(=O)C(NC2CCC(F)(F)CC2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The InChIKey is NRBPMJGFSLWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-12(2)22-17(23)15(21-14-8-10-18(19,20)11-9-14)16(26(22,24)25)13-6-4-3-5-7-13/h3-7,12,14,21H,8-11H2,1-2H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 384.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)amino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 11682450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).