[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone

C21H20ClFN4OS — CID 71583406

IUPAC[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1csc(C(=O)N2CCN(C(c3cccnc3)c3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C21H20ClFN4OS/c1-14-13-29-20(25-14)21(28)27-9-7-26(8-10-27)19(15-3-2-6-24-12-15)17-5-4-16(22)11-18(17)23/h2-6,11-13,19H,7-10H2,1H3
InChIKeyQAKDFKKVHYQOIO-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.19
Rot. Bonds4

About [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone (PubChem CID 71583406) has the molecular formula C21H20ClFN4OS and a molecular weight of 430.94 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
PubChem CID71583406
Molecular FormulaC21H20ClFN4OS
Molecular Weight430.94 g/mol
Exact Mass430.10
IUPAC Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1csc(C(=O)N2CCN(C(c3cccnc3)c3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C21H20ClFN4OS/c1-14-13-29-20(25-14)21(28)27-9-7-26(8-10-27)19(15-3-2-6-24-12-15)17-5-4-16(22)11-18(17)23/h2-6,11-13,19H,7-10H2,1H3
InChIKeyQAKDFKKVHYQOIO-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone (CID 71583406) is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone is Cc1csc(C(=O)N2CCN(C(c3cccnc3)c3ccc(Cl)cc3F)CC2)n1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone?
The InChIKey is QAKDFKKVHYQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS/c1-14-13-29-20(25-14)21(28)27-9-7-26(8-10-27)19(15-3-2-6-24-12-15)17-5-4-16(22)11-18(17)23/h2-6,11-13,19H,7-10H2,1H3.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone?
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone has a molecular weight of 430.94 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 71583406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).