N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C22H21F3N4O3S — CID 11691472

IUPACN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIInChI=1S/C22H21F3N4O3S/c1-2-3-7-12-31-16-11-10-15(13-26-16)27-21(33)29-19(30)17-18(22(23,24)25)32-20(28-17)14-8-5-4-6-9-14/h4-6,8-11,13H,2-3,7,12H2,1H3,(H2,27,29,30,33)
InChIKeyHQWRYMJUTKNBMH-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.45
Rot. Bonds8

About N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 11691472) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID11691472
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIInChI=1S/C22H21F3N4O3S/c1-2-3-7-12-31-16-11-10-15(13-26-16)27-21(33)29-19(30)17-18(22(23,24)25)32-20(28-17)14-8-5-4-6-9-14/h4-6,8-11,13H,2-3,7,12H2,1H3,(H2,27,29,30,33)
InChIKeyHQWRYMJUTKNBMH-UHFFFAOYSA-N
XLogP5.45
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 25173247
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
2-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]acetic acid
CID 59301334
N-[6-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301372
N-[6-(2-hydroxyethylamino)-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301302
3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
CID 59786936
(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid
CID 174620576
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 162546274
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59700703
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663

Frequently Asked Questions

What is the IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 11691472) is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1.
What is the InChIKey of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HQWRYMJUTKNBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-2-3-7-12-31-16-11-10-15(13-26-16)27-21(33)29-19(30)17-18(22(23,24)25)32-20(28-17)14-8-5-4-6-9-14/h4-6,8-11,13H,2-3,7,12H2,1H3,(H2,27,29,30,33).
What are the key properties of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11691472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).