N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide

C27H32N4O3S — CID 88927150

IUPACN-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C27H32N4O3S/c32-25(21-9-6-10-22(19-21)34-18-13-20-7-2-1-3-8-20)30-14-16-31(17-15-30)27(33)29-26-28-23-11-4-5-12-24(23)35-26/h4-6,9-12,19-20H,1-3,7-8,13-18H2,(H,28,29,33)
InChIKeyMXCHMKLYWURVNY-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.64
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide

N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide (PubChem CID 88927150) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide
PubChem CID88927150
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C27H32N4O3S/c32-25(21-9-6-10-22(19-21)34-18-13-20-7-2-1-3-8-20)30-14-16-31(17-15-30)27(33)29-26-28-23-11-4-5-12-24(23)35-26/h4-6,9-12,19-20H,1-3,7-8,13-18H2,(H,28,29,33)
InChIKeyMXCHMKLYWURVNY-UHFFFAOYSA-N
XLogP5.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-cyclohexylethoxy)benzoyl]-N-(6-oxo-1H-pyridazin-3-yl)piperazine-1-carboxamide
CID 67313518
1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 58347743
[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone
CID 24803138
3-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]pyrazine-2-carboxylic acid
CID 58347948
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-(5-hydroxy-3-pyridinyl)ethanone
CID 58347663
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
CID 58347545
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(1,3-benzothiazol-2-yl)-4-(4-hydroxybenzoyl)piperidine-1-carboxamide
CID 51324893
N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 5274775
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide (CID 88927150) is N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide is O=C(Nc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide?
The InChIKey is MXCHMKLYWURVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c32-25(21-9-6-10-22(19-21)34-18-13-20-7-2-1-3-8-20)30-14-16-31(17-15-30)27(33)29-26-28-23-11-4-5-12-24(23)35-26/h4-6,9-12,19-20H,1-3,7-8,13-18H2,(H,28,29,33).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[3-(2-cyclohexylethoxy)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 88927150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).