N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C17H21N5O3S2 — CID 8686003

IUPACN-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S2/c1-12-4-2-3-5-15(12)22-17(18-19-20-22)26-10-16(23)21(13-6-7-13)14-8-9-27(24,25)11-14/h2-5,13-14H,6-11H2,1H3/t14-/m1/s1
InChIKeyOUPKMDNEFDQISA-CQSZACIVSA-N
MW407.52 g/mol
LogP1.24
Rot. Bonds6

About N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8686003) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8686003
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S2/c1-12-4-2-3-5-15(12)22-17(18-19-20-22)26-10-16(23)21(13-6-7-13)14-8-9-27(24,25)11-14/h2-5,13-14H,6-11H2,1H3/t14-/m1/s1
InChIKeyOUPKMDNEFDQISA-CQSZACIVSA-N
XLogP1.24
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26478144

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8686003) is N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccccc1-n1nnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OUPKMDNEFDQISA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-12-4-2-3-5-15(12)22-17(18-19-20-22)26-10-16(23)21(13-6-7-13)14-8-9-27(24,25)11-14/h2-5,13-14H,6-11H2,1H3/t14-/m1/s1.
What are the key properties of N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 407.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8686003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).