ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate

C20H27N3O3S — CID 7998057

IUPACethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H27N3O3S/c1-2-26-19(25)8-5-11-21-18(24)14-23-12-9-15(10-13-23)20-22-16-6-3-4-7-17(16)27-20/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,21,24)
InChIKeyPJEPNVNQLJLVEY-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.94
Rot. Bonds8

About ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate (PubChem CID 7998057) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate
PubChem CID7998057
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H27N3O3S/c1-2-26-19(25)8-5-11-21-18(24)14-23-12-9-15(10-13-23)20-22-16-6-3-4-7-17(16)27-20/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,21,24)
InChIKeyPJEPNVNQLJLVEY-UHFFFAOYSA-N
XLogP2.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate (CID 7998057) is ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate?
The InChIKey is PJEPNVNQLJLVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-2-26-19(25)8-5-11-21-18(24)14-23-12-9-15(10-13-23)20-22-16-6-3-4-7-17(16)27-20/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate has a molecular weight of 389.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 7998057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).