N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H25N5O4S2 — CID 26478144

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnnn1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O4S2/c1-4-13(2)22(14-9-10-29(25,26)12-14)17(24)11-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyOQFIJYBEQYFDFG-KBPBESRZSA-N
MW439.56 g/mol
LogP1.58
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 26478144) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID26478144
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnnn1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O4S2/c1-4-13(2)22(14-9-10-29(25,26)12-14)17(24)11-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyOQFIJYBEQYFDFG-KBPBESRZSA-N
XLogP1.58
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 154775349
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693500
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 55384851
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 16536113
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 26478144) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CC[C@H](C)N(C(=O)CSc1nnnn1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OQFIJYBEQYFDFG-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-4-13(2)22(14-9-10-29(25,26)12-14)17(24)11-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 439.56 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 26478144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).