(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C23H26ClFN6OS — CID 87538078

IUPAC(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCN(C)Cc1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H26ClFN6OS/c1-29(2)14-16-12-17(27-20(13-16)28-23-26-6-11-33-23)15-30-7-9-31(10-8-30)22(32)18-4-3-5-19(24)21(18)25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,27,28)
InChIKeyYLUXDKCEADADSU-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.09
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 87538078) has the molecular formula C23H26ClFN6OS and a molecular weight of 489.02 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID87538078
Molecular FormulaC23H26ClFN6OS
Molecular Weight489.02 g/mol
Exact Mass488.16
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCN(C)Cc1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H26ClFN6OS/c1-29(2)14-16-12-17(27-20(13-16)28-23-26-6-11-33-23)15-30-7-9-31(10-8-30)22(32)18-4-3-5-19(24)21(18)25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,27,28)
InChIKeyYLUXDKCEADADSU-UHFFFAOYSA-N
XLogP4.09
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 87538078) is (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is CN(C)Cc1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is YLUXDKCEADADSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6OS/c1-29(2)14-16-12-17(27-20(13-16)28-23-26-6-11-33-23)15-30-7-9-31(10-8-30)22(32)18-4-3-5-19(24)21(18)25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 489.02 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87538078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).