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

C23H25N5O2S — CID 164750773

IUPACN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
InChIInChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1
InChIKeyQNHCUYXLHQODAB-ORAYPTAESA-N
MW435.55 g/mol
LogP4.09
Rot. Bonds3

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

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164750773) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID164750773
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
InChIInChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1
InChIKeyQNHCUYXLHQODAB-ORAYPTAESA-N
XLogP4.09
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.09
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-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164750773) is N-(6-amino-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1.
What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is QNHCUYXLHQODAB-ORAYPTAESA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1.
What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 435.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164750773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).