but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C21H31N5OS — CID 143434676

IUPACbut-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESC=CCC.Cc1ccsc1C(=O)N1CCCCC1c1nnn(/C=C/C(C)C)n1
InChIInChI=1S/C17H23N5OS.C4H8/c1-12(2)7-10-22-19-16(18-20-22)14-6-4-5-9-21(14)17(23)15-13(3)8-11-24-15;1-3-4-2/h7-8,10-12,14H,4-6,9H2,1-3H3;3H,1,4H2,2H3/b10-7+;
InChIKeyRHDKUHYRQAMQQX-HCUGZAAXSA-N
MW401.58 g/mol
LogP5.12
Rot. Bonds5

About but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 143434676) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Namebut-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID143434676
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Namebut-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESC=CCC.Cc1ccsc1C(=O)N1CCCCC1c1nnn(/C=C/C(C)C)n1
InChIInChI=1S/C17H23N5OS.C4H8/c1-12(2)7-10-22-19-16(18-20-22)14-6-4-5-9-21(14)17(23)15-13(3)8-11-24-15;1-3-4-2/h7-8,10-12,14H,4-6,9H2,1-3H3;3H,1,4H2,2H3/b10-7+;
InChIKeyRHDKUHYRQAMQQX-HCUGZAAXSA-N
XLogP5.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 143434676) is but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is C=CCC.Cc1ccsc1C(=O)N1CCCCC1c1nnn(/C=C/C(C)C)n1.
What is the InChIKey of but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is RHDKUHYRQAMQQX-HCUGZAAXSA-N. The full InChI is InChI=1S/C17H23N5OS.C4H8/c1-12(2)7-10-22-19-16(18-20-22)14-6-4-5-9-21(14)17(23)15-13(3)8-11-24-15;1-3-4-2/h7-8,10-12,14H,4-6,9H2,1-3H3;3H,1,4H2,2H3/b10-7+;.
What are the key properties of but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 401.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;[2-[2-[(E)-3-methylbut-1-enyl]tetrazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 143434676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).