4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

C16H18F3N3O2S — CID 122656794

IUPAC4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCN1CCCC1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)24-11-5-6-12-13(10-11)25-15(20-12)21-14(23)4-3-9-22-7-1-2-8-22/h5-6,10H,1-4,7-9H2,(H,20,21,23)
InChIKeyTUNHSBSYHOZQQO-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.01
Rot. Bonds6

About 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 122656794) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID122656794
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCN1CCCC1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)24-11-5-6-12-13(10-11)25-15(20-12)21-14(23)4-3-9-22-7-1-2-8-22/h5-6,10H,1-4,7-9H2,(H,20,21,23)
InChIKeyTUNHSBSYHOZQQO-UHFFFAOYSA-N
XLogP4.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 27899380
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 122656794) is 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is O=C(CCCN1CCCC1)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is TUNHSBSYHOZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c17-16(18,19)24-11-5-6-12-13(10-11)25-15(20-12)21-14(23)4-3-9-22-7-1-2-8-22/h5-6,10H,1-4,7-9H2,(H,20,21,23).
What are the key properties of 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 373.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 122656794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).