(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C21H25F2N3O3S2 — CID 126602954

IUPAC(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(CF)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H25F2N3O3S2/c22-12-18-25-19(16-6-3-14(23)11-17(16)21(24)27)20(30-18)13-1-4-15(5-2-13)26-7-9-31(28,29)10-8-26/h1-2,4-5,14,16-17H,3,6-12H2,(H2,24,27)/t14-,16+,17+/m0/s1
InChIKeyLPTSXSRRVVMDBQ-USXIJHARSA-N
MW469.58 g/mol
LogP3.22
Rot. Bonds5

About (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 126602954) has the molecular formula C21H25F2N3O3S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
PubChem CID126602954
Molecular FormulaC21H25F2N3O3S2
Molecular Weight469.58 g/mol
Exact Mass469.13
IUPAC Name(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(CF)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H25F2N3O3S2/c22-12-18-25-19(16-6-3-14(23)11-17(16)21(24)27)20(30-18)13-1-4-15(5-2-13)26-7-9-31(28,29)10-8-26/h1-2,4-5,14,16-17H,3,6-12H2,(H2,24,27)/t14-,16+,17+/m0/s1
InChIKeyLPTSXSRRVVMDBQ-USXIJHARSA-N
XLogP3.22
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 126602954) is (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(CF)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The InChIKey is LPTSXSRRVVMDBQ-USXIJHARSA-N. The full InChI is InChI=1S/C21H25F2N3O3S2/c22-12-18-25-19(16-6-3-14(23)11-17(16)21(24)27)20(30-18)13-1-4-15(5-2-13)26-7-9-31(28,29)10-8-26/h1-2,4-5,14,16-17H,3,6-12H2,(H2,24,27)/t14-,16+,17+/m0/s1.
What are the key properties of (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
(1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(fluoromethyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 126602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).