4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile

C22H20FN5OS — CID 53172848

IUPAC4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1
InChIInChI=1S/C22H20FN5OS/c1-2-17-14-30-21(26-17)16-4-6-20(25-13-16)27-7-9-28(10-8-27)22(29)18-5-3-15(12-24)11-19(18)23/h3-6,11,13-14H,2,7-10H2,1H3
InChIKeyRGTOZTOWYUTQPM-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.74
Rot. Bonds4

About 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile

4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 53172848) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID53172848
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1
InChIInChI=1S/C22H20FN5OS/c1-2-17-14-30-21(26-17)16-4-6-20(25-13-16)27-7-9-28(10-8-27)22(29)18-5-3-15(12-24)11-19(18)23/h3-6,11,13-14H,2,7-10H2,1H3
InChIKeyRGTOZTOWYUTQPM-UHFFFAOYSA-N
XLogP3.74
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 53172823
4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile
CID 53202868
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645070
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 53172833
[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 53172793
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 53172785
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
(4-bromo-2-fluorophenyl)-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484600
(4-methoxyphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 53172774
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
morpholin-4-yl-[2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 53145852

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 53172848) is 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile is CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1.
What is the InChIKey of 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is RGTOZTOWYUTQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-2-17-14-30-21(26-17)16-4-6-20(25-13-16)27-7-9-28(10-8-27)22(29)18-5-3-15(12-24)11-19(18)23/h3-6,11,13-14H,2,7-10H2,1H3.
What are the key properties of 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 421.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 53172848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).