(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide

C22H23F2N5O4S2 — CID 122648264

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1)c1ccc2scnc2c1
InChIInChI=1S/C22H23F2N5O4S2/c1-28(17-4-5-20-18(12-17)25-13-34-20)21(30)19(10-14-8-15(23)11-16(24)9-14)26-22(31)27-35(32,33)29-6-2-3-7-29/h4-5,8-9,11-13,19H,2-3,6-7,10H2,1H3,(H2,26,27,31)/t19-/m0/s1
InChIKeyNGPSIDHXNLEVII-IBGZPJMESA-N
MW523.59 g/mol
LogP2.79
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide (PubChem CID 122648264) has the molecular formula C22H23F2N5O4S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide
PubChem CID122648264
Molecular FormulaC22H23F2N5O4S2
Molecular Weight523.59 g/mol
Exact Mass523.12
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1)c1ccc2scnc2c1
InChIInChI=1S/C22H23F2N5O4S2/c1-28(17-4-5-20-18(12-17)25-13-34-20)21(30)19(10-14-8-15(23)11-16(24)9-14)26-22(31)27-35(32,33)29-6-2-3-7-29/h4-5,8-9,11-13,19H,2-3,6-7,10H2,1H3,(H2,26,27,31)/t19-/m0/s1
InChIKeyNGPSIDHXNLEVII-IBGZPJMESA-N
XLogP2.79
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide (CID 122648264) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide?
The InChIKey is NGPSIDHXNLEVII-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N5O4S2/c1-28(17-4-5-20-18(12-17)25-13-34-20)21(30)19(10-14-8-15(23)11-16(24)9-14)26-22(31)27-35(32,33)29-6-2-3-7-29/h4-5,8-9,11-13,19H,2-3,6-7,10H2,1H3,(H2,26,27,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide has a molecular weight of 523.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(pyrrolidin-1-ylsulfonylcarbamoylamino)propanamide is sourced from PubChem (CID 122648264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).