4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide

C16H22FN3O3S — CID 154743912

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C16H22FN3O3S/c1-11-7-14(20-5-2-6-24(20,22)23)3-4-15(11)16(21)19-10-13-8-12(17)9-18-13/h3-4,7,12-13,18H,2,5-6,8-10H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyXIKKPNPJVAEALS-STQMWFEESA-N
MW355.44 g/mol
LogP0.96
Rot. Bonds4

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide (PubChem CID 154743912) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
PubChem CID154743912
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C16H22FN3O3S/c1-11-7-14(20-5-2-6-24(20,22)23)3-4-15(11)16(21)19-10-13-8-12(17)9-18-13/h3-4,7,12-13,18H,2,5-6,8-10H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyXIKKPNPJVAEALS-STQMWFEESA-N
XLogP0.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537013
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448189
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120601464
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 120657274
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
CID 119368089
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-4-methylpentanoic acid
CID 119363037
2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698240
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 119412461
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(ethylaminomethyl)phenyl]-2-methylbenzamide
CID 119440347
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825539
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 71706179

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide (CID 154743912) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)NC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide?
The InChIKey is XIKKPNPJVAEALS-STQMWFEESA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-11-7-14(20-5-2-6-24(20,22)23)3-4-15(11)16(21)19-10-13-8-12(17)9-18-13/h3-4,7,12-13,18H,2,5-6,8-10H2,1H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide has a molecular weight of 355.44 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 154743912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).