(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C20H17ClF2N4O3S2 — CID 135317195

IUPAC(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3ccc(F)cc3)s2)NS1(=O)=O
InChIInChI=1S/C20H17ClF2N4O3S2/c1-27-17(19(28)25-13-6-7-15(23)14(21)8-13)9-16(26-32(27,29)30)20-24-10-18(31-20)11-2-4-12(22)5-3-11/h2-8,10,16-17,26H,9H2,1H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyFYJZDFVXOHAIKQ-SJORKVTESA-N
MW498.96 g/mol
LogP3.96
Rot. Bonds4

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317195) has the molecular formula C20H17ClF2N4O3S2 and a molecular weight of 498.96 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317195
Molecular FormulaC20H17ClF2N4O3S2
Molecular Weight498.96 g/mol
Exact Mass498.04
IUPAC Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3ccc(F)cc3)s2)NS1(=O)=O
InChIInChI=1S/C20H17ClF2N4O3S2/c1-27-17(19(28)25-13-6-7-15(23)14(21)8-13)9-16(26-32(27,29)30)20-24-10-18(31-20)11-2-4-12(22)5-3-11/h2-8,10,16-17,26H,9H2,1H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyFYJZDFVXOHAIKQ-SJORKVTESA-N
XLogP3.96
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-Amino-5-chlorophenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-2-yl)methanone
CID 172458276
N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
CID 11519537
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide
CID 11628369
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11643199
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
CID 11648768
1-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
CID 11657540
1-[[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 11706695
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide
CID 11720986
(2S,4R,5S)-N-((5-chloro-2-(2-(trifluoromethyl)thiazol-5-yl)pyridin-4-yl)methyl)-4-fluoro-1-((4-fluorophenyl)sulfonyl)-5-methylpyrrolidine-2-carboxamide
CID 122514798
(3S,5R)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316329
(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316330
2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316331

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135317195) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3ccc(F)cc3)s2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is FYJZDFVXOHAIKQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H17ClF2N4O3S2/c1-27-17(19(28)25-13-6-7-15(23)14(21)8-13)9-16(26-32(27,29)30)20-24-10-18(31-20)11-2-4-12(22)5-3-11/h2-8,10,16-17,26H,9H2,1H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 498.96 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).