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

C17H23N5O3S2 — CID 8804359

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23N5O3S2/c1-12(2)13-4-6-14(7-5-13)22-16(19-20-21-22)26-10-15(23)18-17(3)8-9-27(24,25)11-17/h4-7,12H,8-11H2,1-3H3,(H,18,23)/t17-/m0/s1
InChIKeyDBDFABNVJCUFGX-KRWDZBQOSA-N
MW409.54 g/mol
LogP1.57
Rot. Bonds6

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

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8804359) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8804359
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23N5O3S2/c1-12(2)13-4-6-14(7-5-13)22-16(19-20-21-22)26-10-15(23)18-17(3)8-9-27(24,25)11-17/h4-7,12H,8-11H2,1-3H3,(H,18,23)/t17-/m0/s1
InChIKeyDBDFABNVJCUFGX-KRWDZBQOSA-N
XLogP1.57
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16539048
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42983882
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371
N-(2-chloro-4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804256
N-(2-acetylphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561491
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16513506
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16535769
N-(3-methylbutylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8658997

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8804359) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide is CC(C)c1ccc(-n2nnnc2SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is DBDFABNVJCUFGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-12(2)13-4-6-14(7-5-13)22-16(19-20-21-22)26-10-15(23)18-17(3)8-9-27(24,25)11-17/h4-7,12H,8-11H2,1-3H3,(H,18,23)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 409.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8804359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).