ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate

C15H23N5O3S — CID 150220157

IUPACethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1nnnc1/C=C1\CNCCC1SC(C)=O
InChIInChI=1S/C15H23N5O3S/c1-3-23-15(22)5-4-8-20-14(17-18-19-20)9-12-10-16-7-6-13(12)24-11(2)21/h9,13,16H,3-8,10H2,1-2H3/b12-9+
InChIKeyFTHTYWYFMMWTSM-FMIVXFBMSA-N
MW353.45 g/mol
LogP1.04
Rot. Bonds7

About ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate

ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate (PubChem CID 150220157) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate
PubChem CID150220157
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1nnnc1/C=C1\CNCCC1SC(C)=O
InChIInChI=1S/C15H23N5O3S/c1-3-23-15(22)5-4-8-20-14(17-18-19-20)9-12-10-16-7-6-13(12)24-11(2)21/h9,13,16H,3-8,10H2,1-2H3/b12-9+
InChIKeyFTHTYWYFMMWTSM-FMIVXFBMSA-N
XLogP1.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 173108892
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate
CID 87661572
ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 87567762
S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
CID 173109103
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87565889
S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 74020368
ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate
CID 87565630
S-[(3E)-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate (CID 150220157) is ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate is CCOC(=O)CCCn1nnnc1/C=C1\CNCCC1SC(C)=O.
What is the InChIKey of ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate?
The InChIKey is FTHTYWYFMMWTSM-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-3-23-15(22)5-4-8-20-14(17-18-19-20)9-12-10-16-7-6-13(12)24-11(2)21/h9,13,16H,3-8,10H2,1-2H3/b12-9+.
What are the key properties of ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate?
ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate has a molecular weight of 353.45 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate is sourced from PubChem (CID 150220157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).