1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one

C24H26ClFN7O2S+ — CID 87537973

IUPAC1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one
SMILESC[N+]1(c2cc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(Nc3nccs3)c2)CCNC1=O
InChIInChI=1S/C24H25ClFN7O2S/c1-33(11-5-28-24(33)35)17-13-16(29-20(14-17)30-23-27-6-12-36-23)15-31-7-9-32(10-8-31)22(34)18-3-2-4-19(25)21(18)26/h2-4,6,12-14H,5,7-11,15H2,1H3,(H-,27,28,29,30,35)/p+1
InChIKeyXKXFOFULJXHEFI-UHFFFAOYSA-O
MW531.04 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one

1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one (PubChem CID 87537973) has the molecular formula C24H26ClFN7O2S+ and a molecular weight of 531.04 g/mol. Its IUPAC name is 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one
PubChem CID87537973
Molecular FormulaC24H26ClFN7O2S+
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC Name1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one
SMILESC[N+]1(c2cc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(Nc3nccs3)c2)CCNC1=O
InChIInChI=1S/C24H25ClFN7O2S/c1-33(11-5-28-24(33)35)17-13-16(29-20(14-17)30-23-27-6-12-36-23)15-31-7-9-32(10-8-31)22(34)18-3-2-4-19(25)21(18)26/h2-4,6,12-14H,5,7-11,15H2,1H3,(H-,27,28,29,30,35)/p+1
InChIKeyXKXFOFULJXHEFI-UHFFFAOYSA-O
XLogP3.69
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one?
The IUPAC name of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one (CID 87537973) is 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one.
What is the SMILES notation for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one?
The canonical SMILES for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one is C[N+]1(c2cc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(Nc3nccs3)c2)CCNC1=O.
What is the InChIKey of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one?
The InChIKey is XKXFOFULJXHEFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25ClFN7O2S/c1-33(11-5-28-24(33)35)17-13-16(29-20(14-17)30-23-27-6-12-36-23)15-31-7-9-32(10-8-31)22(34)18-3-2-4-19(25)21(18)26/h2-4,6,12-14H,5,7-11,15H2,1H3,(H-,27,28,29,30,35)/p+1.
What are the key properties of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one?
1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one has a molecular weight of 531.04 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one is sourced from PubChem (CID 87537973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).