N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

C17H23N5O3S — CID 8505968

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H23N5O3S/c1-12(2)13-4-6-14(7-5-13)17-18-20-22(19-17)10-16(23)21(3)15-8-9-26(24,25)11-15/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyCXDPZQHRNWQHHG-OAHLLOKOSA-N
MW377.47 g/mol
LogP1.11
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (PubChem CID 8505968) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
PubChem CID8505968
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H23N5O3S/c1-12(2)13-4-6-14(7-5-13)17-18-20-22(19-17)10-16(23)21(3)15-8-9-26(24,25)11-15/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyCXDPZQHRNWQHHG-OAHLLOKOSA-N
XLogP1.11
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7702610
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483312
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51972300
2-[2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4900383
1-(4-methylpiperidin-1-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 860141
N-cycloheptyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589043
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7602054
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
N-benzyl-2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40973100

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (CID 8505968) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is CC(C)c1ccc(-c2nnn(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is CXDPZQHRNWQHHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-12(2)13-4-6-14(7-5-13)17-18-20-22(19-17)10-16(23)21(3)15-8-9-26(24,25)11-15/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 8505968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).