2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H22F3N7O4S — CID 129091418

IUPAC2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC=C(/C=C(\N=C\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCC(N)=O
InChIInChI=1S/C21H22F3N7O4S/c1-4-26-13(5-10(2)27-9-16(25)33)18(34)30-11(3)20-29-8-15(36-20)19(35)31-17-6-12(21(22,23)24)14(32)7-28-17/h4-8,11,27,32H,2,9H2,1,3H3,(H2,25,33)(H,30,34)(H,28,31,35)/b13-5-,26-4+
InChIKeyGCZGHRVCLRJWJO-PXMWBDJYSA-N
MW525.51 g/mol
LogP2.26
Rot. Bonds10

About 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091418) has the molecular formula C21H22F3N7O4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129091418
Molecular FormulaC21H22F3N7O4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC=C(/C=C(\N=C\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCC(N)=O
InChIInChI=1S/C21H22F3N7O4S/c1-4-26-13(5-10(2)27-9-16(25)33)18(34)30-11(3)20-29-8-15(36-20)19(35)31-17-6-12(21(22,23)24)14(32)7-28-17/h4-8,11,27,32H,2,9H2,1,3H3,(H2,25,33)(H,30,34)(H,28,31,35)/b13-5-,26-4+
InChIKeyGCZGHRVCLRJWJO-PXMWBDJYSA-N
XLogP2.26
TPSA171.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091418) is 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is C=C(/C=C(\N=C\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCC(N)=O.
What is the InChIKey of 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GCZGHRVCLRJWJO-PXMWBDJYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S/c1-4-26-13(5-10(2)27-9-16(25)33)18(34)30-11(3)20-29-8-15(36-20)19(35)31-17-6-12(21(22,23)24)14(32)7-28-17/h4-8,11,27,32H,2,9H2,1,3H3,(H2,25,33)(H,30,34)(H,28,31,35)/b13-5-,26-4+.
What are the key properties of 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2Z)-4-[(2-amino-2-oxoethyl)amino]-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).