N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide

C25H21Cl2N3O3S — CID 54859634

IUPACN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(Cl)cc(Cl)c4o3)cc2)c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-2-10-32-19-5-3-4-16(12-19)24(31)30-25(34)28-18-8-6-15(7-9-18)11-22-29-21-14-17(26)13-20(27)23(21)33-22/h3-9,12-14H,2,10-11H2,1H3,(H2,28,30,31,34)
InChIKeyNPFRDICITYJFFB-UHFFFAOYSA-N
MW514.43 g/mol
LogP6.64
Rot. Bonds7

About N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 54859634) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID54859634
Molecular FormulaC25H21Cl2N3O3S
Molecular Weight514.43 g/mol
Exact Mass513.07
IUPAC NameN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(Cl)cc(Cl)c4o3)cc2)c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-2-10-32-19-5-3-4-16(12-19)24(31)30-25(34)28-18-8-6-15(7-9-18)11-22-29-21-14-17(26)13-20(27)23(21)33-22/h3-9,12-14H,2,10-11H2,1H3,(H2,28,30,31,34)
InChIKeyNPFRDICITYJFFB-UHFFFAOYSA-N
XLogP6.64
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858068
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 54859331
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 54859557
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 54859926
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
CID 54859479
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide (CID 54859634) is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(Cl)cc(Cl)c4o3)cc2)c1.
What is the InChIKey of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is NPFRDICITYJFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-2-10-32-19-5-3-4-16(12-19)24(31)30-25(34)28-18-8-6-15(7-9-18)11-22-29-21-14-17(26)13-20(27)23(21)33-22/h3-9,12-14H,2,10-11H2,1H3,(H2,28,30,31,34).
What are the key properties of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 514.43 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 54859634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).