(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C19H17F3N6O2S — CID 59251991

IUPAC(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)11-6-10(8-25-15(11)23)9-3-4-12-14(7-9)31-17(26-12)27-18(30)28-5-1-2-13(28)16(24)29/h3-4,6-8,13H,1-2,5H2,(H2,23,25)(H2,24,29)(H,26,27,30)/t13-/m0/s1
InChIKeyBUYUSMTYAYHWLC-ZDUSSCGKSA-N
MW450.45 g/mol
LogP3.44
Rot. Bonds3

About (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 59251991) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID59251991
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)11-6-10(8-25-15(11)23)9-3-4-12-14(7-9)31-17(26-12)27-18(30)28-5-1-2-13(28)16(24)29/h3-4,6-8,13H,1-2,5H2,(H2,23,25)(H2,24,29)(H,26,27,30)/t13-/m0/s1
InChIKeyBUYUSMTYAYHWLC-ZDUSSCGKSA-N
XLogP3.44
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 59251991) is (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide is NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1.
What is the InChIKey of (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is BUYUSMTYAYHWLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)11-6-10(8-25-15(11)23)9-3-4-12-14(7-9)31-17(26-12)27-18(30)28-5-1-2-13(28)16(24)29/h3-4,6-8,13H,1-2,5H2,(H2,23,25)(H2,24,29)(H,26,27,30)/t13-/m0/s1.
What are the key properties of (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).