N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C22H21F3N4O2S2 — CID 11684661

IUPACN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2csc(-c3cccnc3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O2S2/c1-2-3-4-10-31-18-8-7-15(11-16(18)22(23,24)25)27-21(32)29-19(30)17-13-33-20(28-17)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,27,29,30,32)
InChIKeyATEUJZFAKFXDAE-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.92
Rot. Bonds8

About N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 11684661) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID11684661
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2csc(-c3cccnc3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O2S2/c1-2-3-4-10-31-18-8-7-15(11-16(18)22(23,24)25)27-21(32)29-19(30)17-13-33-20(28-17)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,27,29,30,32)
InChIKeyATEUJZFAKFXDAE-UHFFFAOYSA-N
XLogP5.92
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 11684661) is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2csc(-c3cccnc3)n2)cc1C(F)(F)F.
What is the InChIKey of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ATEUJZFAKFXDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-2-3-4-10-31-18-8-7-15(11-16(18)22(23,24)25)27-21(32)29-19(30)17-13-33-20(28-17)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,27,29,30,32).
What are the key properties of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11684661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).