N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C30H33N7O2S — CID 169114174

IUPACN-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CC5(C4)CN(C)C5)nc3c2)N(C(=O)C(=O)Nc2cncc3c(N)nccc23)C1
InChIInChI=1S/C30H33N7O2S/c1-17-3-5-24(18-4-6-25-22(9-18)35-28(40-25)19-10-30(11-19)15-36(2)16-30)37(14-17)29(39)27(38)34-23-13-32-12-21-20(23)7-8-33-26(21)31/h4,6-9,12-13,17,19,24H,3,5,10-11,14-16H2,1-2H3,(H2,31,33)(H,34,38)/t17-,24+/m0/s1
InChIKeySKAUWAXOSMVELL-BXKMTCNYSA-N
MW555.71 g/mol
LogP4.57
Rot. Bonds3

About N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 169114174) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID169114174
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC NameN-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CC5(C4)CN(C)C5)nc3c2)N(C(=O)C(=O)Nc2cncc3c(N)nccc23)C1
InChIInChI=1S/C30H33N7O2S/c1-17-3-5-24(18-4-6-25-22(9-18)35-28(40-25)19-10-30(11-19)15-36(2)16-30)37(14-17)29(39)27(38)34-23-13-32-12-21-20(23)7-8-33-26(21)31/h4,6-9,12-13,17,19,24H,3,5,10-11,14-16H2,1-2H3,(H2,31,33)(H,34,38)/t17-,24+/m0/s1
InChIKeySKAUWAXOSMVELL-BXKMTCNYSA-N
XLogP4.57
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-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-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 169114174) is N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc(C4CC5(C4)CN(C)C5)nc3c2)N(C(=O)C(=O)Nc2cncc3c(N)nccc23)C1.
What is the InChIKey of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is SKAUWAXOSMVELL-BXKMTCNYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-17-3-5-24(18-4-6-25-22(9-18)35-28(40-25)19-10-30(11-19)15-36(2)16-30)37(14-17)29(39)27(38)34-23-13-32-12-21-20(23)7-8-33-26(21)31/h4,6-9,12-13,17,19,24H,3,5,10-11,14-16H2,1-2H3,(H2,31,33)(H,34,38)/t17-,24+/m0/s1.
What are the key properties of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 555.71 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).