N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

C26H30N4O3S — CID 24615552

IUPACN-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)NCC#Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H30N4O3S/c1-2-17-30-24-13-12-22(34(32,33)29-18-6-7-19-29)20-23(24)28-25(30)14-15-26(31)27-16-8-11-21-9-4-3-5-10-21/h3-5,9-10,12-13,20H,2,6-7,14-19H2,1H3,(H,27,31)
InChIKeyFCQZBCIROWCNRJ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.33
Rot. Bonds8

About N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (PubChem CID 24615552) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
PubChem CID24615552
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)NCC#Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H30N4O3S/c1-2-17-30-24-13-12-22(34(32,33)29-18-6-7-19-29)20-23(24)28-25(30)14-15-26(31)27-16-8-11-21-9-4-3-5-10-21/h3-5,9-10,12-13,20H,2,6-7,14-19H2,1H3,(H,27,31)
InChIKeyFCQZBCIROWCNRJ-UHFFFAOYSA-N
XLogP3.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 37337471
N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24638965
N-[2-(4-fluorophenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24635673
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25330750
N'-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]pyridine-2-carbohydrazide
CID 26533642
N-(4-methylcyclohexyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 42999177
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 31063333
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 16580086
N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
CID 24615509
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
CID 124805070

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (CID 24615552) is N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is CCCn1c(CCC(=O)NCC#Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The InChIKey is FCQZBCIROWCNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-2-17-30-24-13-12-22(34(32,33)29-18-6-7-19-29)20-23(24)28-25(30)14-15-26(31)27-16-8-11-21-9-4-3-5-10-21/h3-5,9-10,12-13,20H,2,6-7,14-19H2,1H3,(H,27,31).
What are the key properties of N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide has a molecular weight of 478.62 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 24615552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).