N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

C22H24N6O5S — CID 1143827

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1
InChIInChI=1S/C22H24N6O5S/c29-20(23-12-16-3-1-7-31-16)13-27(15-5-6-17-18(11-15)33-9-8-32-17)21(30)14-28-25-22(24-26-28)19-4-2-10-34-19/h2,4-6,10-11,16H,1,3,7-9,12-14H2,(H,23,29)/t16-/m1/s1
InChIKeyCLVGQYZFLQIUOL-MRXNPFEDSA-N
MW484.54 g/mol
LogP1.50
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (PubChem CID 1143827) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
PubChem CID1143827
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1
InChIInChI=1S/C22H24N6O5S/c29-20(23-12-16-3-1-7-31-16)13-27(15-5-6-17-18(11-15)33-9-8-32-17)21(30)14-28-25-22(24-26-28)19-4-2-10-34-19/h2,4-6,10-11,16H,1,3,7-9,12-14H2,(H,23,29)/t16-/m1/s1
InChIKeyCLVGQYZFLQIUOL-MRXNPFEDSA-N
XLogP1.50
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 648368
N-(furan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 3190212
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 859207
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-quinolin-3-ylacetamide
CID 3180827
N-(cyclopropylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 856765
2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3190238
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8832879
(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097218
2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3190230
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98088810
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98088843

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (CID 1143827) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The InChIKey is CLVGQYZFLQIUOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O5S/c29-20(23-12-16-3-1-7-31-16)13-27(15-5-6-17-18(11-15)33-9-8-32-17)21(30)14-28-25-22(24-26-28)19-4-2-10-34-19/h2,4-6,10-11,16H,1,3,7-9,12-14H2,(H,23,29)/t16-/m1/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide has a molecular weight of 484.54 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is sourced from PubChem (CID 1143827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).