(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone

C21H20Cl2N4OS — CID 53320716

IUPAC(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1
InChIInChI=1S/C21H20Cl2N4OS/c22-18-6-2-5-17(19(18)23)20(28)27-10-8-26(9-11-27)14-15-3-1-4-16(13-15)25-21-24-7-12-29-21/h1-7,12-13H,8-11,14H2,(H,24,25)
InChIKeyRRDMXURVZWDTOU-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.15
Rot. Bonds5

About (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 53320716) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID53320716
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1
InChIInChI=1S/C21H20Cl2N4OS/c22-18-6-2-5-17(19(18)23)20(28)27-10-8-26(9-11-27)14-15-3-1-4-16(13-15)25-21-24-7-12-29-21/h1-7,12-13H,8-11,14H2,(H,24,25)
InChIKeyRRDMXURVZWDTOU-UHFFFAOYSA-N
XLogP5.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone (CID 53320716) is (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is RRDMXURVZWDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c22-18-6-2-5-17(19(18)23)20(28)27-10-8-26(9-11-27)14-15-3-1-4-16(13-15)25-21-24-7-12-29-21/h1-7,12-13H,8-11,14H2,(H,24,25).
What are the key properties of (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 447.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-[[3-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53320716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).