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

C27H23F3N4O4S — CID 155146691

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H23F3N4O4S/c1-14(18-5-3-4-6-21(18)38-27(28,29)30)32-24(36)19-11-17(13-31-25(19)37-2)16-9-10-20-22(12-16)39-26(33-20)34-23(35)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,32,36)(H,33,34,35)/t14-/m0/s1
InChIKeyMMYFJTJTWJNCFD-AWEZNQCLSA-N
MW556.57 g/mol
LogP6.11
Rot. Bonds8

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

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146691) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146691
Molecular FormulaC27H23F3N4O4S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H23F3N4O4S/c1-14(18-5-3-4-6-21(18)38-27(28,29)30)32-24(36)19-11-17(13-31-25(19)37-2)16-9-10-20-22(12-16)39-26(33-20)34-23(35)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,32,36)(H,33,34,35)/t14-/m0/s1
InChIKeyMMYFJTJTWJNCFD-AWEZNQCLSA-N
XLogP6.11
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146691) is 5-[2-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is MMYFJTJTWJNCFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c1-14(18-5-3-4-6-21(18)38-27(28,29)30)32-24(36)19-11-17(13-31-25(19)37-2)16-9-10-20-22(12-16)39-26(33-20)34-23(35)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,32,36)(H,33,34,35)/t14-/m0/s1.
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methoxy-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).