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

C27H26F2N6O4S2 — CID 122648195

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccn1)c1ccc2scnc2c1
InChIInChI=1S/C27H26F2N6O4S2/c1-34(20-7-8-25-22(15-20)31-16-40-25)26(36)23(13-17-11-18(28)14-19(29)12-17)32-27(37)33-41(38,39)35-10-4-6-24(35)21-5-2-3-9-30-21/h2-3,5,7-9,11-12,14-16,23-24H,4,6,10,13H2,1H3,(H2,32,33,37)/t23-,24?/m0/s1
InChIKeyXZBBVNURHOMAPM-UXMRNZNESA-N
MW600.67 g/mol
LogP3.92
Rot. Bonds8

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

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (PubChem CID 122648195) has the molecular formula C27H26F2N6O4S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
PubChem CID122648195
Molecular FormulaC27H26F2N6O4S2
Molecular Weight600.67 g/mol
Exact Mass600.14
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccn1)c1ccc2scnc2c1
InChIInChI=1S/C27H26F2N6O4S2/c1-34(20-7-8-25-22(15-20)31-16-40-25)26(36)23(13-17-11-18(28)14-19(29)12-17)32-27(37)33-41(38,39)35-10-4-6-24(35)21-5-2-3-9-30-21/h2-3,5,7-9,11-12,14-16,23-24H,4,6,10,13H2,1H3,(H2,32,33,37)/t23-,24?/m0/s1
InChIKeyXZBBVNURHOMAPM-UXMRNZNESA-N
XLogP3.92
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 53.92
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)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (CID 122648195) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccn1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The InChIKey is XZBBVNURHOMAPM-UXMRNZNESA-N. The full InChI is InChI=1S/C27H26F2N6O4S2/c1-34(20-7-8-25-22(15-20)31-16-40-25)26(36)23(13-17-11-18(28)14-19(29)12-17)32-27(37)33-41(38,39)35-10-4-6-24(35)21-5-2-3-9-30-21/h2-3,5,7-9,11-12,14-16,23-24H,4,6,10,13H2,1H3,(H2,32,33,37)/t23-,24?/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide has a molecular weight of 600.67 g/mol, XLogP of 3.92, 8 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-pyridin-2-ylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 122648195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).