N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C26H32F2N6O2S — CID 164750493

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)CN(C)C)nc3c2)cnc1N
InChIInChI=1S/C26H32F2N6O2S/c1-5-16-10-18(12-30-22(16)29)31-23(35)24(36)34-13-15(2)6-8-20(34)17-7-9-21-19(11-17)32-25(37-21)26(27,28)14-33(3)4/h7,9-12,15,20H,5-6,8,13-14H2,1-4H3,(H2,29,30)(H,31,35)/t15-,20+/m0/s1
InChIKeyLFGPITVUJCPMIY-MGPUTAFESA-N
MW530.65 g/mol
LogP4.43
Rot. Bonds6

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164750493) has the molecular formula C26H32F2N6O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164750493
Molecular FormulaC26H32F2N6O2S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)CN(C)C)nc3c2)cnc1N
InChIInChI=1S/C26H32F2N6O2S/c1-5-16-10-18(12-30-22(16)29)31-23(35)24(36)34-13-15(2)6-8-20(34)17-7-9-21-19(11-17)32-25(37-21)26(27,28)14-33(3)4/h7,9-12,15,20H,5-6,8,13-14H2,1-4H3,(H2,29,30)(H,31,35)/t15-,20+/m0/s1
InChIKeyLFGPITVUJCPMIY-MGPUTAFESA-N
XLogP4.43
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.43
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-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164750493) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)CN(C)C)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is LFGPITVUJCPMIY-MGPUTAFESA-N. The full InChI is InChI=1S/C26H32F2N6O2S/c1-5-16-10-18(12-30-22(16)29)31-23(35)24(36)34-13-15(2)6-8-20(34)17-7-9-21-19(11-17)32-25(37-21)26(27,28)14-33(3)4/h7,9-12,15,20H,5-6,8,13-14H2,1-4H3,(H2,29,30)(H,31,35)/t15-,20+/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 530.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164750493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).