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

C21H18N6O3S — CID 651595

IUPACN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H18N6O3S/c1-30-15-10-8-14(9-11-15)22-19(28)13-27-25-20(24-26-27)16-5-2-3-6-17(16)23-21(29)18-7-4-12-31-18/h2-12H,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyCDDSVSURBAGEOA-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.30
Rot. Bonds7

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

N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide (PubChem CID 651595) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
PubChem CID651595
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC NameN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H18N6O3S/c1-30-15-10-8-14(9-11-15)22-19(28)13-27-25-20(24-26-27)16-5-2-3-6-17(16)23-21(29)18-7-4-12-31-18/h2-12H,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyCDDSVSURBAGEOA-UHFFFAOYSA-N
XLogP3.30
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-{2-[(4-Methoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-butyramide
CID 646949
Thiophene-2-carboxylic acid (2-{2-[(2-methoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 656151
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-5-tetrazolyl]phenyl]-2-thiophenecarboxamide
CID 1081809
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-6-methoxy-1H-quinolin-2-one
CID 1171648
N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]thiophene-2-carboxamide
CID 145974893
N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 3190188
N-(4-methoxyphenyl)-2-{5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}acetamide
CID 6491355
N-(4-(5-((4-methoxyphenyl)(methyl)amino)-1,3,4-thiadiazol-2-yl)phenyl)thiophene-2-carboxamide
CID 42176095
4-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463838
3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463839
2-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463840
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17490199

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide (CID 651595) is N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide is COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1.
What is the InChIKey of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is CDDSVSURBAGEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-30-15-10-8-14(9-11-15)22-19(28)13-27-25-20(24-26-27)16-5-2-3-6-17(16)23-21(29)18-7-4-12-31-18/h2-12H,13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide?
N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.30, 7 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-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 651595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).