N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

C18H28N4O2S2 — CID 1470558

IUPACN-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NC(=O)C2CCCCC2)s1
InChIInChI=1S/C18H28N4O2S2/c1-12-7-6-8-13(2)22(12)15(23)11-25-18-21-20-17(26-18)19-16(24)14-9-4-3-5-10-14/h12-14H,3-11H2,1-2H3,(H,19,20,24)/t12-,13-/m1/s1
InChIKeyIVLHWVZELOVFDO-CHWSQXEVSA-N
MW396.58 g/mol
LogP3.94
Rot. Bonds5

About N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (PubChem CID 1470558) has the molecular formula C18H28N4O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
PubChem CID1470558
Molecular FormulaC18H28N4O2S2
Molecular Weight396.58 g/mol
Exact Mass396.17
IUPAC NameN-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NC(=O)C2CCCCC2)s1
InChIInChI=1S/C18H28N4O2S2/c1-12-7-6-8-13(2)22(12)15(23)11-25-18-21-20-17(26-18)19-16(24)14-9-4-3-5-10-14/h12-14H,3-11H2,1-2H3,(H,19,20,24)/t12-,13-/m1/s1
InChIKeyIVLHWVZELOVFDO-CHWSQXEVSA-N
XLogP3.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 1470551
N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
CID 7410041
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3987138
N-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 7410008
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8633678
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470505
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674109
N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42667055
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 42388441
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220489

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (CID 1470558) is N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NC(=O)C2CCCCC2)s1.
What is the InChIKey of N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is IVLHWVZELOVFDO-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H28N4O2S2/c1-12-7-6-8-13(2)22(12)15(23)11-25-18-21-20-17(26-18)19-16(24)14-9-4-3-5-10-14/h12-14H,3-11H2,1-2H3,(H,19,20,24)/t12-,13-/m1/s1.
What are the key properties of N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 396.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 1470558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).