1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C20H20F3N5O3S — CID 3863124

IUPAC1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCC(=O)NCCn1c(-c2csc(-c3ccc(OCC(F)(F)F)nc3)n2)cc(C(N)=O)c1C
InChIInChI=1S/C20H20F3N5O3S/c1-11-14(18(24)30)7-16(28(11)6-5-25-12(2)29)15-9-32-19(27-15)13-3-4-17(26-8-13)31-10-20(21,22)23/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyCXHIXKSIIUNZKW-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.16
Rot. Bonds8

About 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3863124) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID3863124
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCC(=O)NCCn1c(-c2csc(-c3ccc(OCC(F)(F)F)nc3)n2)cc(C(N)=O)c1C
InChIInChI=1S/C20H20F3N5O3S/c1-11-14(18(24)30)7-16(28(11)6-5-25-12(2)29)15-9-32-19(27-15)13-3-4-17(26-8-13)31-10-20(21,22)23/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyCXHIXKSIIUNZKW-UHFFFAOYSA-N
XLogP3.16
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

15-(Furan-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44291331
N-[(3S)-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334037
[4-[[4-(2,2,2-Trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-pyridinyl]methanone
CID 168271637
N-(4-Cyano-thiazol-2-ylmethyl)-6-(5-methyl-3-phenyl-isoxazol-4-ylmethoxy)-nicotinamide
CID 57519832
US10174016, Example 365
CID 121397581
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24791294
4-ethoxy-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzamide
CID 7119156
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CID 86299071
US9617282, Example 127
CID 86299074
US9617282, Example 128
CID 86299137
US9617282, Example 129
CID 86299138
US9617282, Example 130
CID 86299139

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3863124) is 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide is CC(=O)NCCn1c(-c2csc(-c3ccc(OCC(F)(F)F)nc3)n2)cc(C(N)=O)c1C.
What is the InChIKey of 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is CXHIXKSIIUNZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-11-14(18(24)30)7-16(28(11)6-5-25-12(2)29)15-9-32-19(27-15)13-3-4-17(26-8-13)31-10-20(21,22)23/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,30)(H,25,29).
What are the key properties of 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-2-methyl-5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3863124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).