N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H25F3N6OS — CID 59579854

IUPACN-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1(N2CCNCC2)CCCCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C20H25F3N6OS/c21-20(22,23)15-14(31-18(28-15)16-25-7-4-8-26-16)17(30)27-13-19(5-2-1-3-6-19)29-11-9-24-10-12-29/h4,7-8,24H,1-3,5-6,9-13H2,(H,27,30)
InChIKeyQUGXHQTVTDETFZ-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.96
Rot. Bonds5

About N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59579854) has the molecular formula C20H25F3N6OS and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID59579854
Molecular FormulaC20H25F3N6OS
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC NameN-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1(N2CCNCC2)CCCCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C20H25F3N6OS/c21-20(22,23)15-14(31-18(28-15)16-25-7-4-8-26-16)17(30)27-13-19(5-2-1-3-6-19)29-11-9-24-10-12-29/h4,7-8,24H,1-3,5-6,9-13H2,(H,27,30)
InChIKeyQUGXHQTVTDETFZ-UHFFFAOYSA-N
XLogP2.96
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 59579854) is N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is O=C(NCC1(N2CCNCC2)CCCCC1)c1sc(-c2ncccn2)nc1C(F)(F)F.
What is the InChIKey of N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is QUGXHQTVTDETFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6OS/c21-20(22,23)15-14(31-18(28-15)16-25-7-4-8-26-16)17(30)27-13-19(5-2-1-3-6-19)29-11-9-24-10-12-29/h4,7-8,24H,1-3,5-6,9-13H2,(H,27,30).
What are the key properties of N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-piperazin-1-ylcyclohexyl)methyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59579854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).