2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate

C22H22BrN3O3S — CID 54491556

IUPAC2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
SMILESO=C(Nc1cccc2scnc12)OCCN1CCC(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O3S/c23-17-6-4-15(5-7-17)21(27)16-8-10-26(11-9-16)12-13-29-22(28)25-18-2-1-3-19-20(18)24-14-30-19/h1-7,14,16H,8-13H2,(H,25,28)
InChIKeyXWBXZXNNUNYLGJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate

2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate (PubChem CID 54491556) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate.

Molecular Properties

Compound Name2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
PubChem CID54491556
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
SMILESO=C(Nc1cccc2scnc12)OCCN1CCC(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O3S/c23-17-6-4-15(5-7-17)21(27)16-8-10-26(11-9-16)12-13-29-22(28)25-18-2-1-3-19-20(18)24-14-30-19/h1-7,14,16H,8-13H2,(H,25,28)
InChIKeyXWBXZXNNUNYLGJ-UHFFFAOYSA-N
XLogP5.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1-benzofuran-4-yl)carbamate
CID 54194189
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
CID 54072288
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 67841945
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
CID 54509594
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(2,3-dihydro-1H-indol-4-yl)carbamate
CID 54312444
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1H-indol-5-yl)carbamate
CID 54032136
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
CID 67841973
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
CID 54513018
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(2,3-dihydro-1H-indol-7-yl)carbamate
CID 54110968
3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
CID 54158887
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 54487038
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-quinolin-6-ylcarbamate
CID 54121890

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate?
The IUPAC name of 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate (CID 54491556) is 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate.
What is the SMILES notation for 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate?
The canonical SMILES for 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate is O=C(Nc1cccc2scnc12)OCCN1CCC(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate?
The InChIKey is XWBXZXNNUNYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c23-17-6-4-15(5-7-17)21(27)16-8-10-26(11-9-16)12-13-29-22(28)25-18-2-1-3-19-20(18)24-14-30-19/h1-7,14,16H,8-13H2,(H,25,28).
What are the key properties of 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate?
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate has a molecular weight of 488.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate is sourced from PubChem (CID 54491556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).