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

C28H21BrClN3O2S — CID 17314348

IUPAC5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)ccc3Cl)nc2c1
InChIInChI=1S/C28H21BrClN3O2S/c1-15(2)16-9-12-25-24(13-16)32-27(35-25)21-14-17(10-11-23(21)30)31-28(36)33-26(34)20-7-3-6-19-18(20)5-4-8-22(19)29/h3-15H,1-2H3,(H2,31,33,34,36)
InChIKeyNMBHRPIQLWFWRM-UHFFFAOYSA-N
MW578.92 g/mol
LogP8.31
Rot. Bonds4

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

5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17314348) has the molecular formula C28H21BrClN3O2S and a molecular weight of 578.92 g/mol. Its IUPAC name is 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17314348
Molecular FormulaC28H21BrClN3O2S
Molecular Weight578.92 g/mol
Exact Mass577.02
IUPAC Name5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)ccc3Cl)nc2c1
InChIInChI=1S/C28H21BrClN3O2S/c1-15(2)16-9-12-25-24(13-16)32-27(35-25)21-14-17(10-11-23(21)30)31-28(36)33-26(34)20-7-3-6-19-18(20)5-4-8-22(19)29/h3-15H,1-2H3,(H2,31,33,34,36)
InChIKeyNMBHRPIQLWFWRM-UHFFFAOYSA-N
XLogP8.31
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335768
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17316477
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21213447
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 26020121
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17314348) is 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)ccc3Cl)nc2c1.
What is the InChIKey of 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is NMBHRPIQLWFWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O2S/c1-15(2)16-9-12-25-24(13-16)32-27(35-25)21-14-17(10-11-23(21)30)31-28(36)33-26(34)20-7-3-6-19-18(20)5-4-8-22(19)29/h3-15H,1-2H3,(H2,31,33,34,36).
What are the key properties of 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 578.92 g/mol, XLogP of 8.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17314348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).