N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide

C19H20N4O3S — CID 25173247

IUPACN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cn1
InChIInChI=1S/C19H20N4O3S/c1-2-3-6-11-25-16-10-9-13(12-20-16)21-19(27)23-17(24)18-22-14-7-4-5-8-15(14)26-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,21,23,24,27)
InChIKeyROUVZIXYFDBANN-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.92
Rot. Bonds7

About N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 25173247) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
PubChem CID25173247
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cn1
InChIInChI=1S/C19H20N4O3S/c1-2-3-6-11-25-16-10-9-13(12-20-16)21-19(27)23-17(24)18-22-14-7-4-5-8-15(14)26-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,21,23,24,27)
InChIKeyROUVZIXYFDBANN-UHFFFAOYSA-N
XLogP3.92
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.92
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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Related Compounds

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
CID 59786936
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
6-(2-morpholin-4-ylethoxy)-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700734

Frequently Asked Questions

What is the IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide (CID 25173247) is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cn1.
What is the InChIKey of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is ROUVZIXYFDBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-3-6-11-25-16-10-9-13(12-20-16)21-19(27)23-17(24)18-22-14-7-4-5-8-15(14)26-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,21,23,24,27).
What are the key properties of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.92, 7 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]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 25173247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).