N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

C26H24ClN3O4S — CID 17335768

IUPACN-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(OC)c1
InChIInChI=1S/C26H24ClN3O4S/c1-14(2)15-5-10-22-21(11-15)29-25(34-22)19-12-16(6-9-20(19)27)28-26(35)30-24(31)18-8-7-17(32-3)13-23(18)33-4/h5-14H,1-4H3,(H2,28,30,31,35)
InChIKeySEVSFRVEDYIWRU-UHFFFAOYSA-N
MW510.02 g/mol
LogP6.42
Rot. Bonds6

About N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17335768) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
PubChem CID17335768
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC NameN-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(OC)c1
InChIInChI=1S/C26H24ClN3O4S/c1-14(2)15-5-10-22-21(11-15)29-25(34-22)19-12-16(6-9-20(19)27)28-26(35)30-24(31)18-8-7-17(32-3)13-23(18)33-4/h5-14H,1-4H3,(H2,28,30,31,35)
InChIKeySEVSFRVEDYIWRU-UHFFFAOYSA-N
XLogP6.42
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314348
2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17098927
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 43914063
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4694937
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 43914765

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (CID 17335768) is N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(OC)c1.
What is the InChIKey of N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The InChIKey is SEVSFRVEDYIWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-14(2)15-5-10-22-21(11-15)29-25(34-22)19-12-16(6-9-20(19)27)28-26(35)30-24(31)18-8-7-17(32-3)13-23(18)33-4/h5-14H,1-4H3,(H2,28,30,31,35).
What are the key properties of N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide has a molecular weight of 510.02 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17335768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).