(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide

C27H25F2N5O4S2 — CID 122648093

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccccc2C1)c1ccc2scnc2c1
InChIInChI=1S/C27H25F2N5O4S2/c1-33(22-6-7-25-23(14-22)30-16-39-25)26(35)24(12-17-10-20(28)13-21(29)11-17)31-27(36)32-40(37,38)34-9-8-18-4-2-3-5-19(18)15-34/h2-7,10-11,13-14,16,24H,8-9,12,15H2,1H3,(H2,31,32,36)/t24-/m0/s1
InChIKeyKSUUEXYMGGHOIX-DEOSSOPVSA-N
MW585.66 g/mol
LogP3.75
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648093) has the molecular formula C27H25F2N5O4S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648093
Molecular FormulaC27H25F2N5O4S2
Molecular Weight585.66 g/mol
Exact Mass585.13
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccccc2C1)c1ccc2scnc2c1
InChIInChI=1S/C27H25F2N5O4S2/c1-33(22-6-7-25-23(14-22)30-16-39-25)26(35)24(12-17-10-20(28)13-21(29)11-17)31-27(36)32-40(37,38)34-9-8-18-4-2-3-5-19(18)15-34/h2-7,10-11,13-14,16,24H,8-9,12,15H2,1H3,(H2,31,32,36)/t24-/m0/s1
InChIKeyKSUUEXYMGGHOIX-DEOSSOPVSA-N
XLogP3.75
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.75
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)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648093) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccccc2C1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The InChIKey is KSUUEXYMGGHOIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25F2N5O4S2/c1-33(22-6-7-25-23(14-22)30-16-39-25)26(35)24(12-17-10-20(28)13-21(29)11-17)31-27(36)32-40(37,38)34-9-8-18-4-2-3-5-19(18)15-34/h2-7,10-11,13-14,16,24H,8-9,12,15H2,1H3,(H2,31,32,36)/t24-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 585.66 g/mol, XLogP of 3.75, 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)-2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).