ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate

C19H23N3O4S — CID 46289648

IUPACethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc3nc(NC(C)=O)sc3c2)CC1
InChIInChI=1S/C19H23N3O4S/c1-3-26-18(25)14-6-8-22(9-7-14)17(24)11-13-4-5-15-16(10-13)27-19(21-15)20-12(2)23/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,21,23)
InChIKeyMHSHPHCVIWHIKM-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.60
Rot. Bonds5

About ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate (PubChem CID 46289648) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate
PubChem CID46289648
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc3nc(NC(C)=O)sc3c2)CC1
InChIInChI=1S/C19H23N3O4S/c1-3-26-18(25)14-6-8-22(9-7-14)17(24)11-13-4-5-15-16(10-13)27-19(21-15)20-12(2)23/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,21,23)
InChIKeyMHSHPHCVIWHIKM-UHFFFAOYSA-N
XLogP2.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-yl]acetamide
CID 46289696
N-[6-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-yl]acetamide
CID 46289699
ethyl 1-[2-(3H-benzimidazol-5-yl)acetyl]piperidine-4-carboxylate
CID 110772416
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 90611218
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92866129
N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]acetamide
CID 46289401
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 92866128
ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43937098
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55628957
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate (CID 46289648) is ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2ccc3nc(NC(C)=O)sc3c2)CC1.
What is the InChIKey of ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is MHSHPHCVIWHIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-26-18(25)14-6-8-22(9-7-14)17(24)11-13-4-5-15-16(10-13)27-19(21-15)20-12(2)23/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46289648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).