(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

C21H32N6O2S — CID 92668481

IUPAC(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)s1
InChIInChI=1S/C21H32N6O2S/c1-16-6-7-17(2)27(16)21-24-23-20(30-21)26-10-3-5-18(15-26)19(28)22-8-4-9-25-11-13-29-14-12-25/h6-7,18H,3-5,8-15H2,1-2H3,(H,22,28)/t18-/m0/s1
InChIKeyHMHXSZJBDFXTNH-SFHVURJKSA-N
MW432.59 g/mol
LogP2.00
Rot. Bonds7

About (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (PubChem CID 92668481) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
PubChem CID92668481
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)s1
InChIInChI=1S/C21H32N6O2S/c1-16-6-7-17(2)27(16)21-24-23-20(30-21)26-10-3-5-18(15-26)19(28)22-8-4-9-25-11-13-29-14-12-25/h6-7,18H,3-5,8-15H2,1-2H3,(H,22,28)/t18-/m0/s1
InChIKeyHMHXSZJBDFXTNH-SFHVURJKSA-N
XLogP2.00
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701570
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92901597
(3S)-1-[6-(4-methylphenyl)pyridazin-3-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 93055758
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 53203905
1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 20907014
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 20929378
(3S)-1-[6-(3-methylphenyl)pyridazin-3-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 93055910
(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92720740
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92884231
N-(3-morpholin-4-ylpropyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958330
(3R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92705220

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (CID 92668481) is (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is Cc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)s1.
What is the InChIKey of (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The InChIKey is HMHXSZJBDFXTNH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-16-6-7-17(2)27(16)21-24-23-20(30-21)26-10-3-5-18(15-26)19(28)22-8-4-9-25-11-13-29-14-12-25/h6-7,18H,3-5,8-15H2,1-2H3,(H,22,28)/t18-/m0/s1.
What are the key properties of (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92668481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).