ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate

C23H33N5O5S — CID 43002313

IUPACethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1
InChIInChI=1S/C23H33N5O5S/c1-3-33-23(30)27-15-13-26(14-16-27)22(29)10-9-21-24-19-17-18(7-8-20(19)25(21)2)34(31,32)28-11-5-4-6-12-28/h7-8,17H,3-6,9-16H2,1-2H3
InChIKeyDFRSQCMBUJVXPR-UHFFFAOYSA-N
MW491.61 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 43002313) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
PubChem CID43002313
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Nameethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1
InChIInChI=1S/C23H33N5O5S/c1-3-33-23(30)27-15-13-26(14-16-27)22(29)10-9-21-24-19-17-18(7-8-20(19)25(21)2)34(31,32)28-11-5-4-6-12-28/h7-8,17H,3-6,9-16H2,1-2H3
InChIKeyDFRSQCMBUJVXPR-UHFFFAOYSA-N
XLogP1.98
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
ethyl 1-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 27554834
N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-propan-2-ylpropanamide
CID 78843860
N-butan-2-yl-N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 56684354
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 70708631
N-methyl-N-[(4-methylphenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 38046514
N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 4881682
N-(5-chloro-2-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26894174
N-(2-fluoro-5-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 30279700
N-[2-(2-methoxyphenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 27756872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate (CID 43002313) is ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is DFRSQCMBUJVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-3-33-23(30)27-15-13-26(14-16-27)22(29)10-9-21-24-19-17-18(7-8-20(19)25(21)2)34(31,32)28-11-5-4-6-12-28/h7-8,17H,3-6,9-16H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 43002313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).