(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

C20H19ClFN5OS — CID 11590089

IUPAC(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1nccs1
InChIInChI=1S/C20H19ClFN5OS/c1-13-5-6-16(24-18(13)25-20-23-7-12-29-20)26-8-10-27(11-9-26)19(28)14-3-2-4-15(21)17(14)22/h2-7,12H,8-11H2,1H3,(H,23,24,25)
InChIKeyPHGCYIGJSPQATC-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.35
Rot. Bonds4

About (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11590089) has the molecular formula C20H19ClFN5OS and a molecular weight of 431.92 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID11590089
Molecular FormulaC20H19ClFN5OS
Molecular Weight431.92 g/mol
Exact Mass431.10
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1nccs1
InChIInChI=1S/C20H19ClFN5OS/c1-13-5-6-16(24-18(13)25-20-23-7-12-29-20)26-8-10-27(11-9-26)19(28)14-3-2-4-15(21)17(14)22/h2-7,12H,8-11H2,1H3,(H,23,24,25)
InChIKeyPHGCYIGJSPQATC-UHFFFAOYSA-N
XLogP4.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 11590089) is (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1nccs1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is PHGCYIGJSPQATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5OS/c1-13-5-6-16(24-18(13)25-20-23-7-12-29-20)26-8-10-27(11-9-26)19(28)14-3-2-4-15(21)17(14)22/h2-7,12H,8-11H2,1H3,(H,23,24,25).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 431.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11590089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).