N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide

C28H22ClN3O3S — CID 21213415

IUPACN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1
InChIInChI=1S/C28H22ClN3O3S/c1-2-14-34-19-7-3-6-17(15-19)26(33)32-28(36)30-18-12-13-25-24(16-18)31-27(35-25)22-10-4-9-21-20(22)8-5-11-23(21)29/h3-13,15-16H,2,14H2,1H3,(H2,30,32,33,36)
InChIKeyMGTGAVFAPODLMJ-UHFFFAOYSA-N
MW516.02 g/mol
LogP7.22
Rot. Bonds6

About N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide (PubChem CID 21213415) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
PubChem CID21213415
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1
InChIInChI=1S/C28H22ClN3O3S/c1-2-14-34-19-7-3-6-17(15-19)26(33)32-28(36)30-18-12-13-25-24(16-18)31-27(35-25)22-10-4-9-21-20(22)8-5-11-23(21)29/h3-13,15-16H,2,14H2,1H3,(H2,30,32,33,36)
InChIKeyMGTGAVFAPODLMJ-UHFFFAOYSA-N
XLogP7.22
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 43914788
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 21213427
3-[(2R)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39365655
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
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]-3-propoxybenzamide
CID 28873673
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide (CID 21213415) is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1.
What is the InChIKey of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is MGTGAVFAPODLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-2-14-34-19-7-3-6-17(15-19)26(33)32-28(36)30-18-12-13-25-24(16-18)31-27(35-25)22-10-4-9-21-20(22)8-5-11-23(21)29/h3-13,15-16H,2,14H2,1H3,(H2,30,32,33,36).
What are the key properties of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 516.02 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 21213415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).