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

C22H30N4O3S — CID 112769549

IUPACethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-2-29-22(28)17-7-9-26(10-8-17)21(27)16-25-13-11-24(12-14-25)15-20-23-18-5-3-4-6-19(18)30-20/h3-6,17H,2,7-16H2,1H3
InChIKeyOALWLZZQLUPTCH-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.22
Rot. Bonds6

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

ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 112769549) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID112769549
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Nameethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-2-29-22(28)17-7-9-26(10-8-17)21(27)16-25-13-11-24(12-14-25)15-20-23-18-5-3-4-6-19(18)30-20/h3-6,17H,2,7-16H2,1H3
InChIKeyOALWLZZQLUPTCH-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]piperidine-4-carboxylate
CID 35880910
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 112796921
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate (CID 112769549) is ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is OALWLZZQLUPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-2-29-22(28)17-7-9-26(10-8-17)21(27)16-25-13-11-24(12-14-25)15-20-23-18-5-3-4-6-19(18)30-20/h3-6,17H,2,7-16H2,1H3.
What are the key properties of ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 112769549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).