N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide

C22H20N6O3S — CID 1081809

IUPACN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C22H20N6O3S/c1-2-31-16-11-9-15(10-12-16)23-20(29)14-28-26-21(25-27-28)17-6-3-4-7-18(17)24-22(30)19-8-5-13-32-19/h3-13H,2,14H2,1H3,(H,23,29)(H,24,30)
InChIKeyPYMLELABQHUYOZ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.69
Rot. Bonds8

About N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide

N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide (PubChem CID 1081809) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
PubChem CID1081809
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C22H20N6O3S/c1-2-31-16-11-9-15(10-12-16)23-20(29)14-28-26-21(25-27-28)17-6-3-4-7-18(17)24-22(30)19-8-5-13-32-19/h3-13H,2,14H2,1H3,(H,23,29)(H,24,30)
InChIKeyPYMLELABQHUYOZ-UHFFFAOYSA-N
XLogP3.69
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-{2-[(4-Ethoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-butyramide
CID 645244
N-(2-{2-[(4-Ethoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-propionamide
CID 646108
Thiophene-2-carboxylic acid (2-{2-[(4-methoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 651595
Thiophene-2-carboxylic acid (2-{2-[(2-methoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 656151
N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]thiophene-2-carboxamide
CID 145974893
2-{(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-pentanoic acid benzylamide
CID 3190189
N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 3190188
N-(4-(5-((4-methoxyphenyl)(methyl)amino)-1,3,4-thiadiazol-2-yl)phenyl)thiophene-2-carboxamide
CID 42176095
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17490199
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 39814062
N-(4-methoxyphenyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 16327728
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1081803

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide (CID 1081809) is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide is CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1.
What is the InChIKey of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is PYMLELABQHUYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-2-31-16-11-9-15(10-12-16)23-20(29)14-28-26-21(25-27-28)17-6-3-4-7-18(17)24-22(30)19-8-5-13-32-19/h3-13H,2,14H2,1H3,(H,23,29)(H,24,30).
What are the key properties of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1081809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).