N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

C23H27FN4O3S — CID 4881682

IUPACN-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H27FN4O3S/c1-27-21-10-9-19(32(30,31)28-13-3-2-4-14-28)15-20(21)26-22(27)11-12-23(29)25-16-17-5-7-18(24)8-6-17/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)
InChIKeyIQXITUUOPXZRPR-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.14
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (PubChem CID 4881682) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
PubChem CID4881682
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H27FN4O3S/c1-27-21-10-9-19(32(30,31)28-13-3-2-4-14-28)15-20(21)26-22(27)11-12-23(29)25-16-17-5-7-18(24)8-6-17/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)
InChIKeyIQXITUUOPXZRPR-UHFFFAOYSA-N
XLogP3.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 41277799
N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 70708631
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 55908101
N-[2-(4-fluorophenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24635673
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-(2-fluoro-5-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 30279700
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
N-[2-(2-methoxyphenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 27756872
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42369093
2-fluoro-N'-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]benzohydrazide
CID 34263110
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369220
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (CID 4881682) is N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is Cn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The InChIKey is IQXITUUOPXZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-27-21-10-9-19(32(30,31)28-13-3-2-4-14-28)15-20(21)26-22(27)11-12-23(29)25-16-17-5-7-18(24)8-6-17/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide has a molecular weight of 458.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 4881682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).