1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide

C21H21N5O2S — CID 16550447

IUPAC1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)nnn4CC)n2)cc1
InChIInChI=1S/C21H21N5O2S/c1-3-11-28-16-8-5-14(6-9-16)18-13-29-21(22-18)23-20(27)15-7-10-19-17(12-15)24-25-26(19)4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,27)
InChIKeyLIPHMGCUJWFZBS-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.62
Rot. Bonds7

About 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide

1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide (PubChem CID 16550447) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
PubChem CID16550447
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)nnn4CC)n2)cc1
InChIInChI=1S/C21H21N5O2S/c1-3-11-28-16-8-5-14(6-9-16)18-13-29-21(22-18)23-20(27)15-7-10-19-17(12-15)24-25-26(19)4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,27)
InChIKeyLIPHMGCUJWFZBS-UHFFFAOYSA-N
XLogP4.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
CID 8780720
2-ethyl-5-methyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 42111320
4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 56563980
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
2,5-dimethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4591779

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide (CID 16550447) is 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)nnn4CC)n2)cc1.
What is the InChIKey of 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide?
The InChIKey is LIPHMGCUJWFZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-3-11-28-16-8-5-14(6-9-16)18-13-29-21(22-18)23-20(27)15-7-10-19-17(12-15)24-25-26(19)4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,27).
What are the key properties of 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide?
1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide is sourced from PubChem (CID 16550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).