N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide

C20H18FN5O4S — CID 42925609

IUPACN-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C20H18FN5O4S/c1-11(18(27)24-19(28)22-13-4-5-13)31-20-23-16-10-15(26(29)30)8-9-17(16)25(20)14-6-2-12(21)3-7-14/h2-3,6-11,13H,4-5H2,1H3,(H2,22,24,27,28)
InChIKeyUWKBCMOWTGNFKE-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.54
Rot. Bonds6

About N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide

N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide (PubChem CID 42925609) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
PubChem CID42925609
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC NameN-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C20H18FN5O4S/c1-11(18(27)24-19(28)22-13-4-5-13)31-20-23-16-10-15(26(29)30)8-9-17(16)25(20)14-6-2-12(21)3-7-14/h2-3,6-11,13H,4-5H2,1H3,(H2,22,24,27,28)
InChIKeyUWKBCMOWTGNFKE-UHFFFAOYSA-N
XLogP3.54
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 42977105
(2R)-N-(cyclopentylcarbamoyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975280
N-cyclopentyl-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 42968976
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16575470
N-(cyclopropylcarbamoyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46666399
N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46658577
(2S)-N-(cyclohexylcarbamoyl)-2-(2,5-difluorophenyl)sulfanylpropanamide
CID 8870587
N-cyclopropyl-2-[3-(9-ethylcarbazol-3-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42977783
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
CID 7777019

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide (CID 42925609) is N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide is CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is UWKBCMOWTGNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-11(18(27)24-19(28)22-13-4-5-13)31-20-23-16-10-15(26(29)30)8-9-17(16)25(20)14-6-2-12(21)3-7-14/h2-3,6-11,13H,4-5H2,1H3,(H2,22,24,27,28).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 443.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 42925609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).