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

C28H35FN6O2S — CID 164751348

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)cnc1N
InChIInChI=1S/C28H35FN6O2S/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36)/t17-,22+/m0/s1
InChIKeyCGBQJHFJRCPGQA-HTAPYJJXSA-N
MW538.69 g/mol
LogP4.66
Rot. Bonds4

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

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164751348) has the molecular formula C28H35FN6O2S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-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-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164751348
Molecular FormulaC28H35FN6O2S
Molecular Weight538.69 g/mol
Exact Mass538.25
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)cnc1N
InChIInChI=1S/C28H35FN6O2S/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36)/t17-,22+/m0/s1
InChIKeyCGBQJHFJRCPGQA-HTAPYJJXSA-N
XLogP4.66
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.66
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-(4-fluoro-1-methylpiperidin-4-yl)-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-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164751348) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-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-(4-fluoro-1-methylpiperidin-4-yl)-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-(4-fluoro-1-methylpiperidin-4-yl)-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(C4(F)CCN(C)CC4)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is CGBQJHFJRCPGQA-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H35FN6O2S/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36)/t17-,22+/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 538.69 g/mol, XLogP of 4.66, 4 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-(4-fluoro-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164751348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).