N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide

C25H29F3N4O2S — CID 58966272

IUPACN-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCOc1ccc(N(C(C)=O)c2nc(-c3ccc(CN(C)C)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-5-6-7-12-34-23-11-10-20(13-21(23)25(26,27)28)32(17(2)33)24-30-22(16-35-24)18-8-9-19(29-14-18)15-31(3)4/h8-11,13-14,16H,5-7,12,15H2,1-4H3
InChIKeyPUMNZHYLSXTVMQ-UHFFFAOYSA-N
MW506.59 g/mol
LogP6.54
Rot. Bonds10

About N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide

N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58966272) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID58966272
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC NameN-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCOc1ccc(N(C(C)=O)c2nc(-c3ccc(CN(C)C)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-5-6-7-12-34-23-11-10-20(13-21(23)25(26,27)28)32(17(2)33)24-30-22(16-35-24)18-8-9-19(29-14-18)15-31(3)4/h8-11,13-14,16H,5-7,12,15H2,1-4H3
InChIKeyPUMNZHYLSXTVMQ-UHFFFAOYSA-N
XLogP6.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide (CID 58966272) is N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide is CCCCCOc1ccc(N(C(C)=O)c2nc(-c3ccc(CN(C)C)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PUMNZHYLSXTVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-5-6-7-12-34-23-11-10-20(13-21(23)25(26,27)28)32(17(2)33)24-30-22(16-35-24)18-8-9-19(29-14-18)15-31(3)4/h8-11,13-14,16H,5-7,12,15H2,1-4H3.
What are the key properties of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide?
N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 506.59 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58966272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).