N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide

C17H28N6O3S — CID 45247401

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1nnnc1CN1CCC(C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N6O3S/c1-3-7-22(15-6-10-27(25,26)13-15)17(24)12-23-16(18-19-20-23)11-21-8-4-14(2)5-9-21/h3,14-15H,1,4-13H2,2H3
InChIKeyUEBJGFUPGPBRCW-UHFFFAOYSA-N
MW396.52 g/mol
LogP0.11
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 45247401) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
PubChem CID45247401
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1nnnc1CN1CCC(C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N6O3S/c1-3-7-22(15-6-10-27(25,26)13-15)17(24)12-23-16(18-19-20-23)11-21-8-4-14(2)5-9-21/h3,14-15H,1,4-13H2,2H3
InChIKeyUEBJGFUPGPBRCW-UHFFFAOYSA-N
XLogP0.11
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-allyl-2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide
CID 45243002
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide
CID 72859104
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide
CID 72891878
1-[(4Ar,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 72928276
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 97272022
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 97272023
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 97277879
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 97277880
(4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(5-methyl-1H-tetrazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133113538

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide (CID 45247401) is N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide is C=CCN(C(=O)Cn1nnnc1CN1CCC(C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The InChIKey is UEBJGFUPGPBRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-3-7-22(15-6-10-27(25,26)13-15)17(24)12-23-16(18-19-20-23)11-21-8-4-14(2)5-9-21/h3,14-15H,1,4-13H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 396.52 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 45247401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).