N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C22H18ClF3N6O2S — CID 129090603

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(/C=C/C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1
InChIInChI=1S/C22H18ClF3N6O2S/c1-12(31-19(33)6-5-16(27-2)13-4-3-7-28-9-13)21-30-11-17(35-21)20(34)32-18-8-14(22(24,25)26)15(23)10-29-18/h3-12H,1-2H3,(H,31,33)(H,29,32,34)/b6-5+,27-16-/t12-/m1/s1
InChIKeyOEDDTMANXDEVCV-WYVPPFHUSA-N
MW522.94 g/mol
LogP4.71
Rot. Bonds7

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090603) has the molecular formula C22H18ClF3N6O2S and a molecular weight of 522.94 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129090603
Molecular FormulaC22H18ClF3N6O2S
Molecular Weight522.94 g/mol
Exact Mass522.09
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(/C=C/C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1
InChIInChI=1S/C22H18ClF3N6O2S/c1-12(31-19(33)6-5-16(27-2)13-4-3-7-28-9-13)21-30-11-17(35-21)20(34)32-18-8-14(22(24,25)26)15(23)10-29-18/h3-12H,1-2H3,(H,31,33)(H,29,32,34)/b6-5+,27-16-/t12-/m1/s1
InChIKeyOEDDTMANXDEVCV-WYVPPFHUSA-N
XLogP4.71
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090603) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C/N=C(/C=C/C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cccnc1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OEDDTMANXDEVCV-WYVPPFHUSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2S/c1-12(31-19(33)6-5-16(27-2)13-4-3-7-28-9-13)21-30-11-17(35-21)20(34)32-18-8-14(22(24,25)26)15(23)10-29-18/h3-12H,1-2H3,(H,31,33)(H,29,32,34)/b6-5+,27-16-/t12-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 522.94 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[(E)-4-methylimino-4-pyridin-3-ylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).