2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C14H22N6O4S2 — CID 24522854

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C14H22N6O4S2/c1-2-19(7-12(21)15-10-5-6-26(23,24)9-10)13(22)8-25-14-16-17-18-20(14)11-3-4-11/h10-11H,2-9H2,1H3,(H,15,21)
InChIKeyQKWQXOVAYFFYMQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP-0.75
Rot. Bonds8

About 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24522854) has the molecular formula C14H22N6O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24522854
Molecular FormulaC14H22N6O4S2
Molecular Weight402.50 g/mol
Exact Mass402.11
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C14H22N6O4S2/c1-2-19(7-12(21)15-10-5-6-26(23,24)9-10)13(22)8-25-14-16-17-18-20(14)11-3-4-11/h10-11H,2-9H2,1H3,(H,15,21)
InChIKeyQKWQXOVAYFFYMQ-UHFFFAOYSA-N
XLogP-0.75
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24522854) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QKWQXOVAYFFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O4S2/c1-2-19(7-12(21)15-10-5-6-26(23,24)9-10)13(22)8-25-14-16-17-18-20(14)11-3-4-11/h10-11H,2-9H2,1H3,(H,15,21).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 402.50 g/mol, XLogP of -0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).