1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C16H19F3N4OS — CID 52514819

IUPAC1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC[C@H]1CCc2nc(NC(=O)c3cnn(CC)c3C(F)(F)F)sc2C1
InChIInChI=1S/C16H19F3N4OS/c1-3-9-5-6-11-12(7-9)25-15(21-11)22-14(24)10-8-20-23(4-2)13(10)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22,24)/t9-/m0/s1
InChIKeyLBMNVHDXLMUBNJ-VIFPVBQESA-N
MW372.42 g/mol
LogP4.15
Rot. Bonds4

About 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 52514819) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID52514819
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC[C@H]1CCc2nc(NC(=O)c3cnn(CC)c3C(F)(F)F)sc2C1
InChIInChI=1S/C16H19F3N4OS/c1-3-9-5-6-11-12(7-9)25-15(21-11)22-14(24)10-8-20-23(4-2)13(10)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22,24)/t9-/m0/s1
InChIKeyLBMNVHDXLMUBNJ-VIFPVBQESA-N
XLogP4.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 52514819) is 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC[C@H]1CCc2nc(NC(=O)c3cnn(CC)c3C(F)(F)F)sc2C1.
What is the InChIKey of 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LBMNVHDXLMUBNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-3-9-5-6-11-12(7-9)25-15(21-11)22-14(24)10-8-20-23(4-2)13(10)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22,24)/t9-/m0/s1.
What are the key properties of 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52514819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).