(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

C22H34N6O2S — CID 129431041

IUPAC(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C22H34N6O2S/c1-3-18-9-4-5-11-26(18)13-7-10-23-20(30)17-8-6-12-27(15-17)22-25-28-19(29)14-16(2)24-21(28)31-22/h14,17-18H,3-13,15H2,1-2H3,(H,23,30)/t17-,18-/m0/s1
InChIKeyPJAUSWBDJMXFKM-ROUUACIJSA-N
MW446.62 g/mol
LogP2.45
Rot. Bonds7

About (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 129431041) has the molecular formula C22H34N6O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID129431041
Molecular FormulaC22H34N6O2S
Molecular Weight446.62 g/mol
Exact Mass446.25
IUPAC Name(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C22H34N6O2S/c1-3-18-9-4-5-11-26(18)13-7-10-23-20(30)17-8-6-12-27(15-17)22-25-28-19(29)14-16(2)24-21(28)31-22/h14,17-18H,3-13,15H2,1-2H3,(H,23,30)/t17-,18-/m0/s1
InChIKeyPJAUSWBDJMXFKM-ROUUACIJSA-N
XLogP2.45
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 129431041) is (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is PJAUSWBDJMXFKM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34N6O2S/c1-3-18-9-4-5-11-26(18)13-7-10-23-20(30)17-8-6-12-27(15-17)22-25-28-19(29)14-16(2)24-21(28)31-22/h14,17-18H,3-13,15H2,1-2H3,(H,23,30)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 129431041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).