N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

C18H19F3N4O2S — CID 117079020

IUPACN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)12-4-6-13(7-5-12)24-17-23-11-14(28-17)16(27)22-8-2-10-25-9-1-3-15(25)26/h4-7,11H,1-3,8-10H2,(H,22,27)(H,23,24)
InChIKeyMDEQUKAIMXOJFB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.65
Rot. Bonds7

About N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 117079020) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID117079020
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)12-4-6-13(7-5-12)24-17-23-11-14(28-17)16(27)22-8-2-10-25-9-1-3-15(25)26/h4-7,11H,1-3,8-10H2,(H,22,27)(H,23,24)
InChIKeyMDEQUKAIMXOJFB-UHFFFAOYSA-N
XLogP3.65
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (CID 117079020) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is MDEQUKAIMXOJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c19-18(20,21)12-4-6-13(7-5-12)24-17-23-11-14(28-17)16(27)22-8-2-10-25-9-1-3-15(25)26/h4-7,11H,1-3,8-10H2,(H,22,27)(H,23,24).
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117079020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).