3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C24H26F3N5O3S — CID 121397150

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CNCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C24H26F3N5O3S/c1-3-19-12-29-23(36-19)16-8-15(9-17(10-16)35-13-18-11-28-6-7-34-18)22(33)30-14(2)20-4-5-21(32-31-20)24(25,26)27/h4-5,8-10,12,14,18,28H,3,6-7,11,13H2,1-2H3,(H,30,33)/t14-,18+/m1/s1
InChIKeyPAVCMPZQEBSSQV-KDOFPFPSSA-N
MW521.57 g/mol
LogP4.04
Rot. Bonds8

About 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397150) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
PubChem CID121397150
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CNCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C24H26F3N5O3S/c1-3-19-12-29-23(36-19)16-8-15(9-17(10-16)35-13-18-11-28-6-7-34-18)22(33)30-14(2)20-4-5-21(32-31-20)24(25,26)27/h4-5,8-10,12,14,18,28H,3,6-7,11,13H2,1-2H3,(H,30,33)/t14-,18+/m1/s1
InChIKeyPAVCMPZQEBSSQV-KDOFPFPSSA-N
XLogP4.04
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397150) is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is CCc1cnc(-c2cc(OC[C@@H]3CNCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The InChIKey is PAVCMPZQEBSSQV-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-3-19-12-29-23(36-19)16-8-15(9-17(10-16)35-13-18-11-28-6-7-34-18)22(33)30-14(2)20-4-5-21(32-31-20)24(25,26)27/h4-5,8-10,12,14,18,28H,3,6-7,11,13H2,1-2H3,(H,30,33)/t14-,18+/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 521.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).