1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea

C21H25F3N6OS — CID 2741790

IUPAC1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
SMILESFC(F)(F)c1ccc(N2CCN(c3ccc(NC(=S)NCC4CCCO4)cn3)CC2)nc1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)15-3-5-18(25-12-15)29-7-9-30(10-8-29)19-6-4-16(13-26-19)28-20(32)27-14-17-2-1-11-31-17/h3-6,12-13,17H,1-2,7-11,14H2,(H2,27,28,32)
InChIKeyJOUUAZJTWXUXGP-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.29
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea

1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea (PubChem CID 2741790) has the molecular formula C21H25F3N6OS and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
PubChem CID2741790
Molecular FormulaC21H25F3N6OS
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
SMILESFC(F)(F)c1ccc(N2CCN(c3ccc(NC(=S)NCC4CCCO4)cn3)CC2)nc1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)15-3-5-18(25-12-15)29-7-9-30(10-8-29)19-6-4-16(13-26-19)28-20(32)27-14-17-2-1-11-31-17/h3-6,12-13,17H,1-2,7-11,14H2,(H2,27,28,32)
InChIKeyJOUUAZJTWXUXGP-UHFFFAOYSA-N
XLogP3.29
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea (CID 2741790) is 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea is FC(F)(F)c1ccc(N2CCN(c3ccc(NC(=S)NCC4CCCO4)cn3)CC2)nc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The InChIKey is JOUUAZJTWXUXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6OS/c22-21(23,24)15-3-5-18(25-12-15)29-7-9-30(10-8-29)19-6-4-16(13-26-19)28-20(32)27-14-17-2-1-11-31-17/h3-6,12-13,17H,1-2,7-11,14H2,(H2,27,28,32).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea has a molecular weight of 466.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea is sourced from PubChem (CID 2741790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).