(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

C23H25ClFN5O3S — CID 68680721

IUPAC(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOCn1ccsc1=Nc1cc(CO)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C23H25ClFN5O3S/c1-33-15-30-9-10-34-23(30)27-20-12-16(14-31)11-17(26-20)13-28-5-7-29(8-6-28)22(32)18-3-2-4-19(24)21(18)25/h2-4,9-12,31H,5-8,13-15H2,1H3
InChIKeyLZXNBZWTLCMNOY-UHFFFAOYSA-N
MW506.00 g/mol
LogP3.02
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 68680721) has the molecular formula C23H25ClFN5O3S and a molecular weight of 506.00 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID68680721
Molecular FormulaC23H25ClFN5O3S
Molecular Weight506.00 g/mol
Exact Mass505.14
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOCn1ccsc1=Nc1cc(CO)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C23H25ClFN5O3S/c1-33-15-30-9-10-34-23(30)27-20-12-16(14-31)11-17(26-20)13-28-5-7-29(8-6-28)22(32)18-3-2-4-19(24)21(18)25/h2-4,9-12,31H,5-8,13-15H2,1H3
InChIKeyLZXNBZWTLCMNOY-UHFFFAOYSA-N
XLogP3.02
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 68680721) is (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is COCn1ccsc1=Nc1cc(CO)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is LZXNBZWTLCMNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S/c1-33-15-30-9-10-34-23(30)27-20-12-16(14-31)11-17(26-20)13-28-5-7-29(8-6-28)22(32)18-3-2-4-19(24)21(18)25/h2-4,9-12,31H,5-8,13-15H2,1H3.
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 506.00 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[4-(hydroxymethyl)-6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68680721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).