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

C31H40N6O3S — CID 169112392

IUPACN-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc([C@@H]4CCN(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1
InChIInChI=1S/C31H40N6O3S/c1-18-5-7-25(19-6-8-26-24(11-19)35-29(41-26)20-9-10-36(4)31(2,3)13-20)37(15-18)30(39)28(38)34-22-12-23(21-16-40-17-21)27(32)33-14-22/h6,8,11-12,14,18,20-21,25H,5,7,9-10,13,15-17H2,1-4H3,(H2,32,33)(H,34,38)/t18-,20+,25+/m0/s1
InChIKeyILOODEKVUNATLM-DMJCMNNJSA-N
MW576.77 g/mol
LogP4.91
Rot. Bonds4

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

N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 169112392) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID169112392
Molecular FormulaC31H40N6O3S
Molecular Weight576.77 g/mol
Exact Mass576.29
IUPAC NameN-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc([C@@H]4CCN(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1
InChIInChI=1S/C31H40N6O3S/c1-18-5-7-25(19-6-8-26-24(11-19)35-29(41-26)20-9-10-36(4)31(2,3)13-20)37(15-18)30(39)28(38)34-22-12-23(21-16-40-17-21)27(32)33-14-22/h6,8,11-12,14,18,20-21,25H,5,7,9-10,13,15-17H2,1-4H3,(H2,32,33)(H,34,38)/t18-,20+,25+/m0/s1
InChIKeyILOODEKVUNATLM-DMJCMNNJSA-N
XLogP4.91
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 169112392) is N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc([C@@H]4CCN(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1.
What is the InChIKey of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is ILOODEKVUNATLM-DMJCMNNJSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-18-5-7-25(19-6-8-26-24(11-19)35-29(41-26)20-9-10-36(4)31(2,3)13-20)37(15-18)30(39)28(38)34-22-12-23(21-16-40-17-21)27(32)33-14-22/h6,8,11-12,14,18,20-21,25H,5,7,9-10,13,15-17H2,1-4H3,(H2,32,33)(H,34,38)/t18-,20+,25+/m0/s1.
What are the key properties of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 576.77 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169112392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).