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

C29H37FN6O2S — CID 164753002

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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(C4CCN(CCF)CC4)nc3c2)cnc1N
InChIInChI=1S/C29H37FN6O2S/c1-3-19-14-22(16-32-26(19)31)33-27(37)29(38)36-17-18(2)4-6-24(36)21-5-7-25-23(15-21)34-28(39-25)20-8-11-35(12-9-20)13-10-30/h5,7,14-16,18,20,24H,3-4,6,8-13,17H2,1-2H3,(H2,31,32)(H,33,37)/t18-,24+/m0/s1
InChIKeyXWBPJBKUJHGMCO-MHECFPHRSA-N
MW552.72 g/mol
LogP4.92
Rot. Bonds6

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164753002) has the molecular formula C29H37FN6O2S and a molecular weight of 552.72 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164753002
Molecular FormulaC29H37FN6O2S
Molecular Weight552.72 g/mol
Exact Mass552.27
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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(C4CCN(CCF)CC4)nc3c2)cnc1N
InChIInChI=1S/C29H37FN6O2S/c1-3-19-14-22(16-32-26(19)31)33-27(37)29(38)36-17-18(2)4-6-24(36)21-5-7-25-23(15-21)34-28(39-25)20-8-11-35(12-9-20)13-10-30/h5,7,14-16,18,20,24H,3-4,6,8-13,17H2,1-2H3,(H2,31,32)(H,33,37)/t18-,24+/m0/s1
InChIKeyXWBPJBKUJHGMCO-MHECFPHRSA-N
XLogP4.92
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.92
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-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164753002) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-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(C4CCN(CCF)CC4)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is XWBPJBKUJHGMCO-MHECFPHRSA-N. The full InChI is InChI=1S/C29H37FN6O2S/c1-3-19-14-22(16-32-26(19)31)33-27(37)29(38)36-17-18(2)4-6-24(36)21-5-7-25-23(15-21)34-28(39-25)20-8-11-35(12-9-20)13-10-30/h5,7,14-16,18,20,24H,3-4,6,8-13,17H2,1-2H3,(H2,31,32)(H,33,37)/t18-,24+/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2-fluoroethyl)piperidin-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-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 552.72 g/mol, XLogP of 4.92, 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-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).