(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

C25H22F2N6O4S2 — CID 122648385

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccncc21)c1ccc2scnc2c1
InChIInChI=1S/C25H22F2N6O4S2/c1-32(19-2-3-23-20(12-19)29-14-38-23)24(34)21(10-15-8-17(26)11-18(27)9-15)30-25(35)31-39(36,37)33-7-5-16-4-6-28-13-22(16)33/h2-4,6,8-9,11-14,21H,5,7,10H2,1H3,(H2,30,31,35)/t21-/m0/s1
InChIKeyOXNBWFKKUKNVBB-NRFANRHFSA-N
MW572.62 g/mol
LogP3.15
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648385) has the molecular formula C25H22F2N6O4S2 and a molecular weight of 572.62 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648385
Molecular FormulaC25H22F2N6O4S2
Molecular Weight572.62 g/mol
Exact Mass572.11
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccncc21)c1ccc2scnc2c1
InChIInChI=1S/C25H22F2N6O4S2/c1-32(19-2-3-23-20(12-19)29-14-38-23)24(34)21(10-15-8-17(26)11-18(27)9-15)30-25(35)31-39(36,37)33-7-5-16-4-6-28-13-22(16)33/h2-4,6,8-9,11-14,21H,5,7,10H2,1H3,(H2,30,31,35)/t21-/m0/s1
InChIKeyOXNBWFKKUKNVBB-NRFANRHFSA-N
XLogP3.15
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648385) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccncc21)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The InChIKey is OXNBWFKKUKNVBB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F2N6O4S2/c1-32(19-2-3-23-20(12-19)29-14-38-23)24(34)21(10-15-8-17(26)11-18(27)9-15)30-25(35)31-39(36,37)33-7-5-16-4-6-28-13-22(16)33/h2-4,6,8-9,11-14,21H,5,7,10H2,1H3,(H2,30,31,35)/t21-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 572.62 g/mol, XLogP of 3.15, 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)-2-(2,3-dihydropyrrolo[2,3-c]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).