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

C21H21F2N5O2S — CID 164751838

IUPACN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc3scnc3c2)cnc1N
InChIInChI=1S/C21H21F2N5O2S/c1-11-5-14(8-25-18(11)24)27-19(29)20(30)28-9-12(2)21(22,23)7-16(28)13-3-4-17-15(6-13)26-10-31-17/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,24,25)(H,27,29)/t12-,16-/m1/s1
InChIKeyUWPHVVOOKUAQAU-MLGOLLRUSA-N
MW445.50 g/mol
LogP3.77
Rot. Bonds2

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164751838) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164751838
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc3scnc3c2)cnc1N
InChIInChI=1S/C21H21F2N5O2S/c1-11-5-14(8-25-18(11)24)27-19(29)20(30)28-9-12(2)21(22,23)7-16(28)13-3-4-17-15(6-13)26-10-31-17/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,24,25)(H,27,29)/t12-,16-/m1/s1
InChIKeyUWPHVVOOKUAQAU-MLGOLLRUSA-N
XLogP3.77
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164751838) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc3scnc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is UWPHVVOOKUAQAU-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-11-5-14(8-25-18(11)24)27-19(29)20(30)28-9-12(2)21(22,23)7-16(28)13-3-4-17-15(6-13)26-10-31-17/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,24,25)(H,27,29)/t12-,16-/m1/s1.
What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 445.50 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164751838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).