6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

C17H17F3N4O2S — CID 139268589

IUPAC6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2nccs2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-7,9,12,14,23H,8H2,1H3,(H,22,26)(H,24,25)/t9-,12?,14?/m1/s1
InChIKeyVNBQXQVFNSYEMQ-JTZLXEIQSA-N
MW398.41 g/mol
LogP2.52
Rot. Bonds4

About 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268589) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268589
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2nccs2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-7,9,12,14,23H,8H2,1H3,(H,22,26)(H,24,25)/t9-,12?,14?/m1/s1
InChIKeyVNBQXQVFNSYEMQ-JTZLXEIQSA-N
XLogP2.52
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268589) is 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2nccs2)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is VNBQXQVFNSYEMQ-JTZLXEIQSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-7,9,12,14,23H,8H2,1H3,(H,22,26)(H,24,25)/t9-,12?,14?/m1/s1.
What are the key properties of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).