N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide

C19H18N4O5S — CID 3897977

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)c1
InChIInChI=1S/C19H18N4O5S/c1-10(24)20-12-4-5-15-16(8-12)28-18(21-15)23-19(29)22-17(25)11-6-13(26-2)9-14(7-11)27-3/h4-9H,1-3H3,(H,20,24)(H2,21,22,23,25,29)
InChIKeyKVUDCUCQRSWZLV-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.93
Rot. Bonds5

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 3897977) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID3897977
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)c1
InChIInChI=1S/C19H18N4O5S/c1-10(24)20-12-4-5-15-16(8-12)28-18(21-15)23-19(29)22-17(25)11-6-13(26-2)9-14(7-11)27-3/h4-9H,1-3H3,(H,20,24)(H2,21,22,23,25,29)
InChIKeyKVUDCUCQRSWZLV-UHFFFAOYSA-N
XLogP2.93
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-3-bromo-4-methoxybenzamide
CID 3581247
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-dichloro-2-methoxybenzamide
CID 4022295
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
CID 3904553
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433
4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide
CID 11405099
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[6-(methylamino)-1,3-benzoxazol-2-yl]acetamide
CID 143984517
N-(6-acetamido-1,3-benzoxazol-2-yl)thiophene-2-carboxamide
CID 953622

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide (CID 3897977) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)c1.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is KVUDCUCQRSWZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-10(24)20-12-4-5-15-16(8-12)28-18(21-15)23-19(29)22-17(25)11-6-13(26-2)9-14(7-11)27-3/h4-9H,1-3H3,(H,20,24)(H2,21,22,23,25,29).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 414.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3897977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).