N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide

C21H16N4O3S — CID 3983187

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4ccccc34)oc2c1
InChIInChI=1S/C21H16N4O3S/c1-12(26)22-14-9-10-17-18(11-14)28-20(23-17)25-21(29)24-19(27)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H,22,26)(H2,23,24,25,27,29)
InChIKeyKIQWEQRQYDTFEA-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.07
Rot. Bonds3

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3983187) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID3983187
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4ccccc34)oc2c1
InChIInChI=1S/C21H16N4O3S/c1-12(26)22-14-9-10-17-18(11-14)28-20(23-17)25-21(29)24-19(27)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H,22,26)(H2,23,24,25,27,29)
InChIKeyKIQWEQRQYDTFEA-UHFFFAOYSA-N
XLogP4.07
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
CID 3904553
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
CID 4022295
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
CID 3581247
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 4523636
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide (CID 3983187) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide is CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4ccccc34)oc2c1.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KIQWEQRQYDTFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-12(26)22-14-9-10-17-18(11-14)28-20(23-17)25-21(29)24-19(27)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H,22,26)(H2,23,24,25,27,29).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3983187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).