(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide

C25H24F2N6O4S2 — CID 122648151

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCCN(c1cccnc1)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C25H24F2N6O4S2/c1-3-33(20-5-4-8-28-14-20)39(36,37)31-25(35)30-22(11-16-9-17(26)12-18(27)10-16)24(34)32(2)19-6-7-23-21(13-19)29-15-38-23/h4-10,12-15,22H,3,11H2,1-2H3,(H2,30,31,35)/t22-/m0/s1
InChIKeyHABIYIRGVYNWOR-QFIPXVFZSA-N
MW574.64 g/mol
LogP3.61
Rot. Bonds9

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide (PubChem CID 122648151) has the molecular formula C25H24F2N6O4S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide
PubChem CID122648151
Molecular FormulaC25H24F2N6O4S2
Molecular Weight574.64 g/mol
Exact Mass574.13
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCCN(c1cccnc1)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C25H24F2N6O4S2/c1-3-33(20-5-4-8-28-14-20)39(36,37)31-25(35)30-22(11-16-9-17(26)12-18(27)10-16)24(34)32(2)19-6-7-23-21(13-19)29-15-38-23/h4-10,12-15,22H,3,11H2,1-2H3,(H2,30,31,35)/t22-/m0/s1
InChIKeyHABIYIRGVYNWOR-QFIPXVFZSA-N
XLogP3.61
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.61
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-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide (CID 122648151) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide is CCN(c1cccnc1)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The InChIKey is HABIYIRGVYNWOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F2N6O4S2/c1-3-33(20-5-4-8-28-14-20)39(36,37)31-25(35)30-22(11-16-9-17(26)12-18(27)10-16)24(34)32(2)19-6-7-23-21(13-19)29-15-38-23/h4-10,12-15,22H,3,11H2,1-2H3,(H2,30,31,35)/t22-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide has a molecular weight of 574.64 g/mol, XLogP of 3.61, 9 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-[[ethyl(pyridin-3-yl)sulfamoyl]carbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 122648151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).