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

C21H23N5O2S — CID 164753116

IUPACN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIInChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
InChIKeyNXXBDYHMHHINFC-YVEFUNNKSA-N
MW409.52 g/mol
LogP3.52
Rot. Bonds2

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164753116) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164753116
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIInChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
InChIKeyNXXBDYHMHHINFC-YVEFUNNKSA-N
XLogP3.52
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.52
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,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164753116) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is NXXBDYHMHHINFC-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1.
What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 409.52 g/mol, XLogP of 3.52, 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,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).