benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C25H28FN3O3S — CID 70088060

IUPACbenzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1)OCc1ccccc1
InChIInChI=1S/C25H28FN3O3S/c26-13-10-18-11-14-29(15-12-18)24(30)21(16-23-27-20-8-4-5-9-22(20)33-23)28-25(31)32-17-19-6-2-1-3-7-19/h1-9,18,21H,10-17H2,(H,28,31)
InChIKeyGWSAYIQZQKETPZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.73
Rot. Bonds8

About benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70088060) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID70088060
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Namebenzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1)OCc1ccccc1
InChIInChI=1S/C25H28FN3O3S/c26-13-10-18-11-14-29(15-12-18)24(30)21(16-23-27-20-8-4-5-9-22(20)33-23)28-25(31)32-17-19-6-2-1-3-7-19/h1-9,18,21H,10-17H2,(H,28,31)
InChIKeyGWSAYIQZQKETPZ-UHFFFAOYSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
CID 70086690
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 11605650
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779
3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
CID 70086579
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 70088060) is benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is GWSAYIQZQKETPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c26-13-10-18-11-14-29(15-12-18)24(30)21(16-23-27-20-8-4-5-9-22(20)33-23)28-25(31)32-17-19-6-2-1-3-7-19/h1-9,18,21H,10-17H2,(H,28,31).
What are the key properties of benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70088060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).