methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate

C16H18N2O3S — CID 15337461

IUPACmethyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N2O3S/c1-21-14(19)10-18-8-6-11(7-9-18)15(20)16-17-12-4-2-3-5-13(12)22-16/h2-5,11H,6-10H2,1H3
InChIKeyQYSXJFDSZSMRKU-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate

methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate (PubChem CID 15337461) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate
PubChem CID15337461
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N2O3S/c1-21-14(19)10-18-8-6-11(7-9-18)15(20)16-17-12-4-2-3-5-13(12)22-16/h2-5,11H,6-10H2,1H3
InChIKeyQYSXJFDSZSMRKU-UHFFFAOYSA-N
XLogP2.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
CID 76567
Ethyl 4-(1,3-benzothiazol-2-ylcarbonyl)-1-piperazinecarboxylate
CID 900713
Ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
CID 2316940
3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 2951773
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 2999229
1-(1,3-Benzothiazol-2-yl)-5-(4-phenylpiperazin-1-yl)pentan-1-one
CID 60165412
1-(1,3-Benzothiazol-2-yl)-5-(4-phenylpiperidin-1-yl)pentan-1-one
CID 60165413
1-(1,3-Benzothiazol-2-yl)-4-(4-phenylpiperidin-1-yl)butan-1-one
CID 60165541
1-(1,3-Benzothiazol-2-yl)-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 60167310
2-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 1453030
3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propanamide
CID 2493042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate (CID 15337461) is methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate is COC(=O)CN1CCC(C(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate?
The InChIKey is QYSXJFDSZSMRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-14(19)10-18-8-6-11(7-9-18)15(20)16-17-12-4-2-3-5-13(12)22-16/h2-5,11H,6-10H2,1H3.
What are the key properties of methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate?
methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate has a molecular weight of 318.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]acetate is sourced from PubChem (CID 15337461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).