(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide

C21H22FN5O2S — CID 143430762

IUPAC(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
SMILESC/C=C1\CCCN1.CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(=O)[nH]cn2)cs1
InChIInChI=1S/C15H11FN4O2S.C6H11N/c1-20(14(22)9-2-4-10(16)5-3-9)15-19-12(7-23-15)11-6-13(21)18-8-17-11;1-2-6-4-3-5-7-6/h2-8H,1H3,(H,17,18,21);2,7H,3-5H2,1H3/b;6-2+
InChIKeyRKXDPKKBLNXRLG-RPPWHJSFSA-N
MW427.51 g/mol
LogP3.58
Rot. Bonds3

About (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide

(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 143430762) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID143430762
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
SMILESC/C=C1\CCCN1.CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(=O)[nH]cn2)cs1
InChIInChI=1S/C15H11FN4O2S.C6H11N/c1-20(14(22)9-2-4-10(16)5-3-9)15-19-12(7-23-15)11-6-13(21)18-8-17-11;1-2-6-4-3-5-7-6/h2-8H,1H3,(H,17,18,21);2,7H,3-5H2,1H3/b;6-2+
InChIKeyRKXDPKKBLNXRLG-RPPWHJSFSA-N
XLogP3.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-methyl-N-[4-[6-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 16660294
4-fluoro-N-methyl-N-[4-(6-pyridin-3-yloxypyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
CID 16660137
4-fluoro-N-methyl-N-[4-(1,2,4-thiadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 16661886
4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 16659975
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-methylbenzamide
CID 1176039
N-ethyl-2-[(4-fluorobenzoyl)-methylamino]-N-methyl-1,3-thiazole-4-carboxamide
CID 24803039
[5-[2-[(4-fluorobenzoyl)-methylamino]-1,3-thiazol-4-yl]-1,3,4-thiadiazol-2-yl] N-methylcarbamate
CID 16659653
4-fluoro-N-methyl-N-[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]benzamide
CID 24805014
4-fluoro-N-methyl-N-[4-(2-methylpropylamino)-1,3-thiazol-2-yl]benzamide
CID 24805186
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
N-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 110743759
4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
CID 70686553

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide (CID 143430762) is (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide is C/C=C1\CCCN1.CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(=O)[nH]cn2)cs1.
What is the InChIKey of (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is RKXDPKKBLNXRLG-RPPWHJSFSA-N. The full InChI is InChI=1S/C15H11FN4O2S.C6H11N/c1-20(14(22)9-2-4-10(16)5-3-9)15-19-12(7-23-15)11-6-13(21)18-8-17-11;1-2-6-4-3-5-7-6/h2-8H,1H3,(H,17,18,21);2,7H,3-5H2,1H3/b;6-2+.
What are the key properties of (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide?
(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 143430762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).