ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate

C19H25N5O3S — CID 42894798

IUPACethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O3S/c1-3-27-18(26)16-9-11-23(12-10-16)17(25)14(2)28-19-20-21-22-24(19)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3
InChIKeyJSVZSGSXCMWQBX-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.00
Rot. Bonds7

About ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 42894798) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID42894798
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O3S/c1-3-27-18(26)16-9-11-23(12-10-16)17(25)14(2)28-19-20-21-22-24(19)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3
InChIKeyJSVZSGSXCMWQBX-UHFFFAOYSA-N
XLogP2.00
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
CID 3229294
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 42972903
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
1-[2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55526386
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate (CID 42894798) is ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is JSVZSGSXCMWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-27-18(26)16-9-11-23(12-10-16)17(25)14(2)28-19-20-21-22-24(19)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).