N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C27H31F3N6O2S — CID 164753742

IUPACN-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H31F3N6O2S/c1-15-3-5-21(17-4-6-22-20(11-17)34-25(39-22)16-7-9-35(2)10-8-16)36(14-15)26(38)24(37)33-18-12-19(27(28,29)30)23(31)32-13-18/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,31,32)(H,33,37)/t15-,21+/m0/s1
InChIKeyRVRUZIJMZMHFQC-YCRPNKLZSA-N
MW560.65 g/mol
LogP5.04
Rot. Bonds3

About N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164753742) has the molecular formula C27H31F3N6O2S and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID164753742
Molecular FormulaC27H31F3N6O2S
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC NameN-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H31F3N6O2S/c1-15-3-5-21(17-4-6-22-20(11-17)34-25(39-22)16-7-9-35(2)10-8-16)36(14-15)26(38)24(37)33-18-12-19(27(28,29)30)23(31)32-13-18/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,31,32)(H,33,37)/t15-,21+/m0/s1
InChIKeyRVRUZIJMZMHFQC-YCRPNKLZSA-N
XLogP5.04
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164753742) is N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is RVRUZIJMZMHFQC-YCRPNKLZSA-N. The full InChI is InChI=1S/C27H31F3N6O2S/c1-15-3-5-21(17-4-6-22-20(11-17)34-25(39-22)16-7-9-35(2)10-8-16)36(14-15)26(38)24(37)33-18-12-19(27(28,29)30)23(31)32-13-18/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,31,32)(H,33,37)/t15-,21+/m0/s1.
What are the key properties of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 560.65 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).