N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide

C21H20F3N3O2S — CID 24895922

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide
SMILESCCCCCOc1ccc(N(C=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2S/c1-2-3-4-10-29-19-8-7-16(11-17(19)21(22,23)24)27(14-28)20-26-18(13-30-20)15-6-5-9-25-12-15/h5-9,11-14H,2-4,10H2,1H3
InChIKeyOUPBGEJFIBCIHR-UHFFFAOYSA-N
MW435.47 g/mol
LogP6.09
Rot. Bonds9

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide (PubChem CID 24895922) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide
PubChem CID24895922
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide
SMILESCCCCCOc1ccc(N(C=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2S/c1-2-3-4-10-29-19-8-7-16(11-17(19)21(22,23)24)27(14-28)20-26-18(13-30-20)15-6-5-9-25-12-15/h5-9,11-14H,2-4,10H2,1H3
InChIKeyOUPBGEJFIBCIHR-UHFFFAOYSA-N
XLogP6.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide (CID 24895922) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide is CCCCCOc1ccc(N(C=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide?
The InChIKey is OUPBGEJFIBCIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-2-3-4-10-29-19-8-7-16(11-17(19)21(22,23)24)27(14-28)20-26-18(13-30-20)15-6-5-9-25-12-15/h5-9,11-14H,2-4,10H2,1H3.
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide has a molecular weight of 435.47 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 24895922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).