N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C20H17F3N6OS — CID 41187941

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F3N6OS/c1-12(19-24-15-8-3-4-9-16(15)31-19)28(2)17(30)11-29-26-18(25-27-29)13-6-5-7-14(10-13)20(21,22)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyDCHOGPMGUMXYKS-GFCCVEGCSA-N
MW446.46 g/mol
LogP4.19
Rot. Bonds5

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 41187941) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID41187941
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F3N6OS/c1-12(19-24-15-8-3-4-9-16(15)31-19)28(2)17(30)11-29-26-18(25-27-29)13-6-5-7-14(10-13)20(21,22)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyDCHOGPMGUMXYKS-GFCCVEGCSA-N
XLogP4.19
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 41187941) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is DCHOGPMGUMXYKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c1-12(19-24-15-8-3-4-9-16(15)31-19)28(2)17(30)11-29-26-18(25-27-29)13-6-5-7-14(10-13)20(21,22)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 446.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 41187941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).