N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide

C22H19N3O2S2 — CID 54859309

IUPACN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C22H19N3O2S2/c1-13-10-14(2)20-17(11-13)24-19(27-20)12-15-5-7-16(8-6-15)23-22(28)25-21(26)18-4-3-9-29-18/h3-11H,12H2,1-2H3,(H2,23,25,26,28)
InChIKeyMMJBDSONZGGZMY-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.22
Rot. Bonds4

About N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 54859309) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID54859309
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C22H19N3O2S2/c1-13-10-14(2)20-17(11-13)24-19(27-20)12-15-5-7-16(8-6-15)23-22(28)25-21(26)18-4-3-9-29-18/h3-11H,12H2,1-2H3,(H2,23,25,26,28)
InChIKeyMMJBDSONZGGZMY-UHFFFAOYSA-N
XLogP5.22
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 54859309) is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide is Cc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1.
What is the InChIKey of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is MMJBDSONZGGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-13-10-14(2)20-17(11-13)24-19(27-20)12-15-5-7-16(8-6-15)23-22(28)25-21(26)18-4-3-9-29-18/h3-11H,12H2,1-2H3,(H2,23,25,26,28).
What are the key properties of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 54859309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).