N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide

C11H10N6O4S — CID 129010480

IUPACN-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12
InChIInChI=1S/C11H10N6O4S/c18-6(1-16-4-12-14-15-16)13-7-9(19)17-8-5(2-21-11(8)20)3-22-10(7)17/h4,7,10H,1-3H2,(H,13,18)/t7-,10-/m1/s1
InChIKeySVDYQARPBBHWKQ-GMSGAONNSA-N
MW322.31 g/mol
LogP-2.12
Rot. Bonds3

About N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide

N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 129010480) has the molecular formula C11H10N6O4S and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide
PubChem CID129010480
Molecular FormulaC11H10N6O4S
Molecular Weight322.31 g/mol
Exact Mass322.05
IUPAC NameN-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12
InChIInChI=1S/C11H10N6O4S/c18-6(1-16-4-12-14-15-16)13-7-9(19)17-8-5(2-21-11(8)20)3-22-10(7)17/h4,7,10H,1-3H2,(H,13,18)/t7-,10-/m1/s1
InChIKeySVDYQARPBBHWKQ-GMSGAONNSA-N
XLogP-2.12
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141474974
2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
CID 169435826
(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533406
(6S,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21124878
sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23711851
sodium (6R,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131706465
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 641385
O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780383
sodium (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23620088
(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 59317640
(6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70568197
(6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70619510

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide (CID 129010480) is N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide is O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12.
What is the InChIKey of N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is SVDYQARPBBHWKQ-GMSGAONNSA-N. The full InChI is InChI=1S/C11H10N6O4S/c18-6(1-16-4-12-14-15-16)13-7-9(19)17-8-5(2-21-11(8)20)3-22-10(7)17/h4,7,10H,1-3H2,(H,13,18)/t7-,10-/m1/s1.
What are the key properties of N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide?
N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 322.31 g/mol, XLogP of -2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 129010480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).