2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide

C16H18F3N5O2S — CID 46977920

IUPAC2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESNC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)14-10-4-2-1-3-5-11(10)24(23-14)7-13(26)22-15-21-9(8-27-15)6-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,22,26)
InChIKeyFHNMIAAFQCNJAF-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide

2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 46977920) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
PubChem CID46977920
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESNC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)14-10-4-2-1-3-5-11(10)24(23-14)7-13(26)22-15-21-9(8-27-15)6-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,22,26)
InChIKeyFHNMIAAFQCNJAF-UHFFFAOYSA-N
XLogP2.29
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24611851
N-(4-acetyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 16673278
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4772593
Ethyl 2-[2-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520334
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19520481
Ethyl 2-[2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520911
ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19523682
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523835
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19526331
Ethyl 2-[2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19530234
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19530377
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19535174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide (CID 46977920) is 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide is NC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1.
What is the InChIKey of 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FHNMIAAFQCNJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c17-16(18,19)14-10-4-2-1-3-5-11(10)24(23-14)7-13(26)22-15-21-9(8-27-15)6-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,22,26).
What are the key properties of 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 401.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46977920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).