4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one

C37H48N6O4S — CID 158489607

IUPAC4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one
SMILESCCc1nc(N2CCC(C3CCN(C(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)CC2)sc1C(=O)CCCOCCOCCN
InChIInChI=1S/C37H48N6O4S/c1-2-30-34(33(44)9-6-21-46-23-24-47-22-16-38)48-37(41-30)43-19-14-27(15-20-43)26-12-17-42(18-13-26)36(45)29-10-11-31-32(25-29)40-35(39-31)28-7-4-3-5-8-28/h3-5,7-8,10-11,25-27H,2,6,9,12-24,38H2,1H3,(H,39,40)
InChIKeyFKEZPEVDRJLBSP-UHFFFAOYSA-N
MW672.90 g/mol
LogP5.97
Rot. Bonds15

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 158489607) has the molecular formula C37H48N6O4S and a molecular weight of 672.90 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one
PubChem CID158489607
Molecular FormulaC37H48N6O4S
Molecular Weight672.90 g/mol
Exact Mass672.35
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one
SMILESCCc1nc(N2CCC(C3CCN(C(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)CC2)sc1C(=O)CCCOCCOCCN
InChIInChI=1S/C37H48N6O4S/c1-2-30-34(33(44)9-6-21-46-23-24-47-22-16-38)48-37(41-30)43-19-14-27(15-20-43)26-12-17-42(18-13-26)36(45)29-10-11-31-32(25-29)40-35(39-31)28-7-4-3-5-8-28/h3-5,7-8,10-11,25-27H,2,6,9,12-24,38H2,1H3,(H,39,40)
InChIKeyFKEZPEVDRJLBSP-UHFFFAOYSA-N
XLogP5.97
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070574
2-[4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279395
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279414
[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 136106330
[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3H-benzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 136106351
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 136106951
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 136107252
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1H-benzimidazole-4-carboxamide
CID 138670865
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 138671426
1-(3H-benzimidazol-5-yl)-2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone
CID 147034660
2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone
CID 159738669
2-(difluoromethyl)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-3H-benzimidazole-5-carboxamide
CID 56454357

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one (CID 158489607) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one is CCc1nc(N2CCC(C3CCN(C(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)CC2)sc1C(=O)CCCOCCOCCN.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is FKEZPEVDRJLBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O4S/c1-2-30-34(33(44)9-6-21-46-23-24-47-22-16-38)48-37(41-30)43-19-14-27(15-20-43)26-12-17-42(18-13-26)36(45)29-10-11-31-32(25-29)40-35(39-31)28-7-4-3-5-8-28/h3-5,7-8,10-11,25-27H,2,6,9,12-24,38H2,1H3,(H,39,40).
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one?
4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 672.90 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-ethyl-2-[4-[1-(2-phenyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 158489607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).