N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C23H20N2O2S2 — CID 4223864

IUPACN-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1oc2ccccc2c1CSc1nccs1
InChIInChI=1S/C23H20N2O2S2/c26-22(25-19-10-5-7-15-6-1-2-8-16(15)19)21-18(14-29-23-24-12-13-28-23)17-9-3-4-11-20(17)27-21/h1-4,6,8-9,11-13,19H,5,7,10,14H2,(H,25,26)
InChIKeyVQQZMYZWVWGWDK-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.99
Rot. Bonds5

About N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 4223864) has the molecular formula C23H20N2O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID4223864
Molecular FormulaC23H20N2O2S2
Molecular Weight420.56 g/mol
Exact Mass420.10
IUPAC NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1oc2ccccc2c1CSc1nccs1
InChIInChI=1S/C23H20N2O2S2/c26-22(25-19-10-5-7-15-6-1-2-8-16(15)19)21-18(14-29-23-24-12-13-28-23)17-9-3-4-11-20(17)27-21/h1-4,6,8-9,11-13,19H,5,7,10,14H2,(H,25,26)
InChIKeyVQQZMYZWVWGWDK-UHFFFAOYSA-N
XLogP5.99
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-5-propyl-N-(2-thiazolylmethyl)-2-benzofurancarboxamide
CID 24793046
3-[(dimethylamino)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 56792759
N-(2-methoxyethyl)-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 70781335
N-((1-(thiazol-2-yl)piperidin-3-yl)methyl)benzofuran-2-carboxamide
CID 76149450
(5-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840398
(7-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840595
[3-[4-(1,3-Thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
CID 66840724
4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 176932227
4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 176933185
4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
CID 176933245
7-ethyl-4-fluoro-N,N-dimethyl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 176933384
3-(methylsulfanylmethyl)-N-(1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2666461

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 4223864) is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(NC1CCCc2ccccc21)c1oc2ccccc2c1CSc1nccs1.
What is the InChIKey of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is VQQZMYZWVWGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S2/c26-22(25-19-10-5-7-15-6-1-2-8-16(15)19)21-18(14-29-23-24-12-13-28-23)17-9-3-4-11-20(17)27-21/h1-4,6,8-9,11-13,19H,5,7,10,14H2,(H,25,26).
What are the key properties of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).