N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide

C22H27Cl2FN4OS — CID 156704330

IUPACN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1F)c1nccs1
InChIInChI=1S/C22H27Cl2FN4OS/c23-16-2-1-3-19(20(16)24)29-11-9-28(10-12-29)8-6-15-4-5-18(17(25)14-15)27-21(30)22-26-7-13-31-22/h1-3,7,13,15,17-18H,4-6,8-12,14H2,(H,27,30)
InChIKeyMXOFBYUEOTWJPY-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.90
Rot. Bonds6

About N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 156704330) has the molecular formula C22H27Cl2FN4OS and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID156704330
Molecular FormulaC22H27Cl2FN4OS
Molecular Weight485.46 g/mol
Exact Mass484.13
IUPAC NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1F)c1nccs1
InChIInChI=1S/C22H27Cl2FN4OS/c23-16-2-1-3-19(20(16)24)29-11-9-28(10-12-29)8-6-15-4-5-18(17(25)14-15)27-21(30)22-26-7-13-31-22/h1-3,7,13,15,17-18H,4-6,8-12,14H2,(H,27,30)
InChIKeyMXOFBYUEOTWJPY-UHFFFAOYSA-N
XLogP4.90
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide (CID 156704330) is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide is O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1F)c1nccs1.
What is the InChIKey of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is MXOFBYUEOTWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2FN4OS/c23-16-2-1-3-19(20(16)24)29-11-9-28(10-12-29)8-6-15-4-5-18(17(25)14-15)27-21(30)22-26-7-13-31-22/h1-3,7,13,15,17-18H,4-6,8-12,14H2,(H,27,30).
What are the key properties of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide?
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 485.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 156704330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).