(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide

C22H21F2N5O5S2 — CID 122648319

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1=O)c1ccc2scnc2c1
InChIInChI=1S/C22H21F2N5O5S2/c1-28(16-4-5-19-17(11-16)25-12-35-19)21(31)18(9-13-7-14(23)10-15(24)8-13)26-22(32)27-36(33,34)29-6-2-3-20(29)30/h4-5,7-8,10-12,18H,2-3,6,9H2,1H3,(H2,26,27,32)/t18-/m0/s1
InChIKeyXBERVEGFEXRPDU-SFHVURJKSA-N
MW537.57 g/mol
LogP2.32
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (PubChem CID 122648319) has the molecular formula C22H21F2N5O5S2 and a molecular weight of 537.57 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
PubChem CID122648319
Molecular FormulaC22H21F2N5O5S2
Molecular Weight537.57 g/mol
Exact Mass537.10
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1=O)c1ccc2scnc2c1
InChIInChI=1S/C22H21F2N5O5S2/c1-28(16-4-5-19-17(11-16)25-12-35-19)21(31)18(9-13-7-14(23)10-15(24)8-13)26-22(32)27-36(33,34)29-6-2-3-20(29)30/h4-5,7-8,10-12,18H,2-3,6,9H2,1H3,(H2,26,27,32)/t18-/m0/s1
InChIKeyXBERVEGFEXRPDU-SFHVURJKSA-N
XLogP2.32
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 23646581
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11179962
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11261159
(2S)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11386863
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646583
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-ethanesulfonamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646584
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11169058
Tmprss6-IN-1
CID 137648571
N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 130270249
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
CID 142442439

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (CID 122648319) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1=O)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The InChIKey is XBERVEGFEXRPDU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2N5O5S2/c1-28(16-4-5-19-17(11-16)25-12-35-19)21(31)18(9-13-7-14(23)10-15(24)8-13)26-22(32)27-36(33,34)29-6-2-3-20(29)30/h4-5,7-8,10-12,18H,2-3,6,9H2,1H3,(H2,26,27,32)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide has a molecular weight of 537.57 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-oxopyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 122648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).