5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide

C25H21F3N4O4S — CID 155146727

IUPAC5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-13(17-6-4-5-7-20(17)36-25(26,27)28)30-22(34)18-10-16(12-29-23(18)35-3)15-8-9-19-21(11-15)37-24(32-19)31-14(2)33/h4-13H,1-3H3,(H,30,34)(H,31,32,33)/t13-/m0/s1
InChIKeyPPKVMQGFRHWWLW-ZDUSSCGKSA-N
MW530.53 g/mol
LogP5.71
Rot. Bonds7

About 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide

5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146727) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146727
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-13(17-6-4-5-7-20(17)36-25(26,27)28)30-22(34)18-10-16(12-29-23(18)35-3)15-8-9-19-21(11-15)37-24(32-19)31-14(2)33/h4-13H,1-3H3,(H,30,34)(H,31,32,33)/t13-/m0/s1
InChIKeyPPKVMQGFRHWWLW-ZDUSSCGKSA-N
XLogP5.71
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146727) is 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is PPKVMQGFRHWWLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-13(17-6-4-5-7-20(17)36-25(26,27)28)30-22(34)18-10-16(12-29-23(18)35-3)15-8-9-19-21(11-15)37-24(32-19)31-14(2)33/h4-13H,1-3H3,(H,30,34)(H,31,32,33)/t13-/m0/s1.
What are the key properties of 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).