N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide

C18H22FN5O2S — CID 78904204

IUPACN-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1CC1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C18H22FN5O2S/c1-10(16(25)20-12-2-3-12)23-4-6-24(7-5-23)17(26)13-8-11(19)9-14-15(13)22-18(27)21-14/h8-10,12H,2-7H2,1H3,(H,20,25)(H2,21,22,27)
InChIKeyALYYVBGQPZZJKK-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.79
Rot. Bonds4

About N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide

N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide (PubChem CID 78904204) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
PubChem CID78904204
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1CC1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C18H22FN5O2S/c1-10(16(25)20-12-2-3-12)23-4-6-24(7-5-23)17(26)13-8-11(19)9-14-15(13)22-18(27)21-14/h8-10,12H,2-7H2,1H3,(H,20,25)(H2,21,22,27)
InChIKeyALYYVBGQPZZJKK-UHFFFAOYSA-N
XLogP1.79
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanamide
CID 86916677
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
N-cyclopropyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]propanamide
CID 51329108
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 51299634
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
CID 102560391
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
2-[4-(2-aminobenzoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 119946341
N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
CID 78904702
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903914
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
2-(4-acetylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 123939055
N-cyclopropyl-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propanamide
CID 42929785

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide (CID 78904204) is N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide is CC(C(=O)NC1CC1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is ALYYVBGQPZZJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-10(16(25)20-12-2-3-12)23-4-6-24(7-5-23)17(26)13-8-11(19)9-14-15(13)22-18(27)21-14/h8-10,12H,2-7H2,1H3,(H,20,25)(H2,21,22,27).
What are the key properties of N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide?
N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 391.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 78904204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).