2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate

C22H22FN3O3S — CID 54554945

IUPAC2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
SMILESO=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28)
InChIKeyZMMXIMDBIUZZIL-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate

2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate (PubChem CID 54554945) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
PubChem CID54554945
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
SMILESO=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28)
InChIKeyZMMXIMDBIUZZIL-UHFFFAOYSA-N
XLogP4.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
CID 54324228
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-quinolin-6-ylcarbamate
CID 54121890
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1H-indol-5-yl)carbamate
CID 54082392
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
CID 54509594
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1H-indol-5-yl)carbamate
CID 54032136
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
CID 54027243
N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 75511056
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(2,3-dihydro-1H-indol-4-yl)carbamate
CID 54312444
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(4-phenylimidazolidin-1-yl)carbamate
CID 57152689

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate (CID 54554945) is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate is O=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The InChIKey is ZMMXIMDBIUZZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28).
What are the key properties of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate has a molecular weight of 427.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate is sourced from PubChem (CID 54554945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).