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

C23H25F2N5O4S2 — CID 122648187

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCCC1)c1ccc2scnc2c1
InChIInChI=1S/C23H25F2N5O4S2/c1-29(18-5-6-21-19(13-18)26-14-35-21)22(31)20(11-15-9-16(24)12-17(25)10-15)27-23(32)28-36(33,34)30-7-3-2-4-8-30/h5-6,9-10,12-14,20H,2-4,7-8,11H2,1H3,(H2,27,28,32)/t20-/m0/s1
InChIKeyDMZKZVCDSSNNMO-FQEVSTJZSA-N
MW537.61 g/mol
LogP3.18
Rot. Bonds7

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

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide (PubChem CID 122648187) has the molecular formula C23H25F2N5O4S2 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide
PubChem CID122648187
Molecular FormulaC23H25F2N5O4S2
Molecular Weight537.61 g/mol
Exact Mass537.13
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCCC1)c1ccc2scnc2c1
InChIInChI=1S/C23H25F2N5O4S2/c1-29(18-5-6-21-19(13-18)26-14-35-21)22(31)20(11-15-9-16(24)12-17(25)10-15)27-23(32)28-36(33,34)30-7-3-2-4-8-30/h5-6,9-10,12-14,20H,2-4,7-8,11H2,1H3,(H2,27,28,32)/t20-/m0/s1
InChIKeyDMZKZVCDSSNNMO-FQEVSTJZSA-N
XLogP3.18
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.18
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-(piperidin-1-ylsulfonylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide (CID 122648187) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCCC1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide?
The InChIKey is DMZKZVCDSSNNMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25F2N5O4S2/c1-29(18-5-6-21-19(13-18)26-14-35-21)22(31)20(11-15-9-16(24)12-17(25)10-15)27-23(32)28-36(33,34)30-7-3-2-4-8-30/h5-6,9-10,12-14,20H,2-4,7-8,11H2,1H3,(H2,27,28,32)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(piperidin-1-ylsulfonylcarbamoylamino)propanamide has a molecular weight of 537.61 g/mol, XLogP of 3.18, 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-(piperidin-1-ylsulfonylcarbamoylamino)propanamide is sourced from PubChem (CID 122648187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).