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

C28H33F2N5O2S — CID 164752126

IUPACN-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)F
InChIInChI=1S/C28H33F2N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)33-27(38-24)18-8-10-34(3)11-9-18)35(15-16)28(37)26(36)32-20-13-21(25(29)30)17(2)31-14-20/h5,7,12-14,16,18,23,25H,4,6,8-11,15H2,1-3H3,(H,32,36)/t16-,23+/m0/s1
InChIKeyNCFDORKWKMTFNL-QMHKHESXSA-N
MW541.67 g/mol
LogP5.68
Rot. Bonds4

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

N-[5-(difluoromethyl)-6-methyl-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 164752126) has the molecular formula C28H33F2N5O2S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-6-methyl-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-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID164752126
Molecular FormulaC28H33F2N5O2S
Molecular Weight541.67 g/mol
Exact Mass541.23
IUPAC NameN-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)F
InChIInChI=1S/C28H33F2N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)33-27(38-24)18-8-10-34(3)11-9-18)35(15-16)28(37)26(36)32-20-13-21(25(29)30)17(2)31-14-20/h5,7,12-14,16,18,23,25H,4,6,8-11,15H2,1-3H3,(H,32,36)/t16-,23+/m0/s1
InChIKeyNCFDORKWKMTFNL-QMHKHESXSA-N
XLogP5.68
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
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-[5-(difluoromethyl)-6-methyl-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-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164752126) is N-[5-(difluoromethyl)-6-methyl-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-[5-(difluoromethyl)-6-methyl-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-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)F.
What is the InChIKey of N-[5-(difluoromethyl)-6-methyl-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 NCFDORKWKMTFNL-QMHKHESXSA-N. The full InChI is InChI=1S/C28H33F2N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)33-27(38-24)18-8-10-34(3)11-9-18)35(15-16)28(37)26(36)32-20-13-21(25(29)30)17(2)31-14-20/h5,7,12-14,16,18,23,25H,4,6,8-11,15H2,1-3H3,(H,32,36)/t16-,23+/m0/s1.
What are the key properties of N-[5-(difluoromethyl)-6-methyl-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-[5-(difluoromethyl)-6-methyl-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 541.67 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-6-methyl-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 164752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).