N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide

C27H32N4O2S — CID 37471025

IUPACN-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)CN3CCC(NC(=O)C4CC4)CC3)nc2c1C
InChIInChI=1S/C27H32N4O2S/c1-18-8-11-23-25(19(18)2)29-27(34-23)31(16-20-6-4-3-5-7-20)24(32)17-30-14-12-22(13-15-30)28-26(33)21-9-10-21/h3-8,11,21-22H,9-10,12-17H2,1-2H3,(H,28,33)
InChIKeyLXYWEJUKFGCCCE-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.44
Rot. Bonds7

About N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 37471025) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID37471025
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)CN3CCC(NC(=O)C4CC4)CC3)nc2c1C
InChIInChI=1S/C27H32N4O2S/c1-18-8-11-23-25(19(18)2)29-27(34-23)31(16-20-6-4-3-5-7-20)24(32)17-30-14-12-22(13-15-30)28-26(33)21-9-10-21/h3-8,11,21-22H,9-10,12-17H2,1-2H3,(H,28,33)
InChIKeyLXYWEJUKFGCCCE-UHFFFAOYSA-N
XLogP4.44
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831811
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 86949998
[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
CID 9230170
N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
CID 30698934
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7511859
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 134024468
2-[acetyl(benzyl)amino]-N-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide
CID 51049231
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41115797

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide (CID 37471025) is N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)CN3CCC(NC(=O)C4CC4)CC3)nc2c1C.
What is the InChIKey of N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is LXYWEJUKFGCCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18-8-11-23-25(19(18)2)29-27(34-23)31(16-20-6-4-3-5-7-20)24(32)17-30-14-12-22(13-15-30)28-26(33)21-9-10-21/h3-8,11,21-22H,9-10,12-17H2,1-2H3,(H,28,33).
What are the key properties of N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 476.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 37471025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).