3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide

C23H27N3O3S — CID 46289443

IUPAC3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
SMILESCCCCOc1ccc(CNC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-4-13-29-19-9-5-18(6-10-19)15-24-22(28)12-8-17-7-11-20-21(14-17)30-23(26-20)25-16(2)27/h5-7,9-11,14H,3-4,8,12-13,15H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCHHMBPCTCQAJAG-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.68
Rot. Bonds10

About 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide (PubChem CID 46289443) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
PubChem CID46289443
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
SMILESCCCCOc1ccc(CNC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-4-13-29-19-9-5-18(6-10-19)15-24-22(28)12-8-17-7-11-20-21(14-17)30-23(26-20)25-16(2)27/h5-7,9-11,14H,3-4,8,12-13,15H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCHHMBPCTCQAJAG-UHFFFAOYSA-N
XLogP4.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289872
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide (CID 46289443) is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide is CCCCOc1ccc(CNC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)cc1.
What is the InChIKey of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide?
The InChIKey is CHHMBPCTCQAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-4-13-29-19-9-5-18(6-10-19)15-24-22(28)12-8-17-7-11-20-21(14-17)30-23(26-20)25-16(2)27/h5-7,9-11,14H,3-4,8,12-13,15H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide?
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide has a molecular weight of 425.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide is sourced from PubChem (CID 46289443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).