2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

C21H23N3O2S2 — CID 20894880

IUPAC2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(OCc2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-3-14-8-10-15(11-9-14)26-12-18-22-13(2)19(28-18)20(25)24-21-23-16-6-4-5-7-17(16)27-21/h8-11H,3-7,12H2,1-2H3,(H,23,24,25)
InChIKeyZFHXFTCIHLPUIK-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.18
Rot. Bonds6

About 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 20894880) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID20894880
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(OCc2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-3-14-8-10-15(11-9-14)26-12-18-22-13(2)19(28-18)20(25)24-21-23-16-6-4-5-7-17(16)27-21/h8-11H,3-7,12H2,1-2H3,(H,23,24,25)
InChIKeyZFHXFTCIHLPUIK-UHFFFAOYSA-N
XLogP5.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
4-methyl-2-[(4-methylphenoxy)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 30587985
2-[(4-ethylphenoxy)methyl]-4-methyl-N-[(1S)-1-thiophen-2-ylethyl]-1,3-thiazole-5-carboxamide
CID 93480458
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
4-(3-methylbutoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5184073
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 46741125
4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 4532747
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-methyl-2-(2-propyl-4-pyridinyl)-1,3-thiazole-5-carboxamide
CID 56763271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 20894880) is 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is CCc1ccc(OCc2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)s2)cc1.
What is the InChIKey of 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is ZFHXFTCIHLPUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-3-14-8-10-15(11-9-14)26-12-18-22-13(2)19(28-18)20(25)24-21-23-16-6-4-5-7-17(16)27-21/h8-11H,3-7,12H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenoxy)methyl]-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 20894880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).