(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate

C26H33F2N5O6S — CID 145175489

IUPAC(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NSO)c1ccc2c(c1)OCCO2.O.[H][H].[H][H].c1cnc2c(c1)CCN2
InChIInChI=1S/C19H19F2N3O5S.C7H8N2.H2O.2H2/c1-24(14-2-3-16-17(10-14)29-5-4-28-16)18(25)15(22-19(26)23-30-27)8-11-6-12(20)9-13(21)7-11;1-2-6-3-5-9-7(6)8-4-1;;;/h2-3,6-7,9-10,15,27H,4-5,8H2,1H3,(H2,22,23,26);1-2,4H,3,5H2,(H,8,9);1H2;2*1H/t15-;;;;/m0..../s1
InChIKeyPAQCQOLXNZCIPK-FWELSTJRSA-N
MW581.64 g/mol
LogP3.45
Rot. Bonds6

About (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate

(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate (PubChem CID 145175489) has the molecular formula C26H33F2N5O6S and a molecular weight of 581.64 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate
PubChem CID145175489
Molecular FormulaC26H33F2N5O6S
Molecular Weight581.64 g/mol
Exact Mass581.21
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NSO)c1ccc2c(c1)OCCO2.O.[H][H].[H][H].c1cnc2c(c1)CCN2
InChIInChI=1S/C19H19F2N3O5S.C7H8N2.H2O.2H2/c1-24(14-2-3-16-17(10-14)29-5-4-28-16)18(25)15(22-19(26)23-30-27)8-11-6-12(20)9-13(21)7-11;1-2-6-3-5-9-7(6)8-4-1;;;/h2-3,6-7,9-10,15,27H,4-5,8H2,1H3,(H2,22,23,26);1-2,4H,3,5H2,(H,8,9);1H2;2*1H/t15-;;;;/m0..../s1
InChIKeyPAQCQOLXNZCIPK-FWELSTJRSA-N
XLogP3.45
TPSA156.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
CID 146594967
(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
CID 134371532
(2S)-3-(3,5-difluorophenyl)-N-methyl-2-(methylamino)-N-quinoxalin-6-ylpropanamide
CID 122647583
(2S)-2-(benzenesulfonylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-methylpropanamide
CID 122523334
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide
CID 146594453
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122523392
(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 134371502

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate (CID 145175489) is (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NSO)c1ccc2c(c1)OCCO2.O.[H][H].[H][H].c1cnc2c(c1)CCN2.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate?
The InChIKey is PAQCQOLXNZCIPK-FWELSTJRSA-N. The full InChI is InChI=1S/C19H19F2N3O5S.C7H8N2.H2O.2H2/c1-24(14-2-3-16-17(10-14)29-5-4-28-16)18(25)15(22-19(26)23-30-27)8-11-6-12(20)9-13(21)7-11;1-2-6-3-5-9-7(6)8-4-1;;;/h2-3,6-7,9-10,15,27H,4-5,8H2,1H3,(H2,22,23,26);1-2,4H,3,5H2,(H,8,9);1H2;2*1H/t15-;;;;/m0..../s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate?
(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate has a molecular weight of 581.64 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate is sourced from PubChem (CID 145175489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).