N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide

C21H28N4O2S — CID 146042438

IUPACN-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide
SMILESO=C(N[C@@H]1CN(c2nnc(-c3ccccc3)s2)CC[C@H]1O)C1CCCCCC1
InChIInChI=1S/C21H28N4O2S/c26-18-12-13-25(21-24-23-20(28-21)16-10-6-3-7-11-16)14-17(18)22-19(27)15-8-4-1-2-5-9-15/h3,6-7,10-11,15,17-18,26H,1-2,4-5,8-9,12-14H2,(H,22,27)/t17-,18-/m1/s1
InChIKeyONCPXYLVWSSPQR-QZTJIDSGSA-N
MW400.55 g/mol
LogP3.23
Rot. Bonds4

About N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide

N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide (PubChem CID 146042438) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide
PubChem CID146042438
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide
SMILESO=C(N[C@@H]1CN(c2nnc(-c3ccccc3)s2)CC[C@H]1O)C1CCCCCC1
InChIInChI=1S/C21H28N4O2S/c26-18-12-13-25(21-24-23-20(28-21)16-10-6-3-7-11-16)14-17(18)22-19(27)15-8-4-1-2-5-9-15/h3,6-7,10-11,15,17-18,26H,1-2,4-5,8-9,12-14H2,(H,22,27)/t17-,18-/m1/s1
InChIKeyONCPXYLVWSSPQR-QZTJIDSGSA-N
XLogP3.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]oxane-4-carboxamide
CID 154568279
2-[2-[(3R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl]acetamide
CID 97271410
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189
N-cyclopentyl-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20885945
2-phenyl-5-(4-pyrrolidin-2-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 167788420
(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
CID 166242921
N-cyclohexyl-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
CID 30360643
1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714740
3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenol
CID 58430756
1-(dimethylsulfamoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133161587

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide (CID 146042438) is N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide is O=C(N[C@@H]1CN(c2nnc(-c3ccccc3)s2)CC[C@H]1O)C1CCCCCC1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide?
The InChIKey is ONCPXYLVWSSPQR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-18-12-13-25(21-24-23-20(28-21)16-10-6-3-7-11-16)14-17(18)22-19(27)15-8-4-1-2-5-9-15/h3,6-7,10-11,15,17-18,26H,1-2,4-5,8-9,12-14H2,(H,22,27)/t17-,18-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide?
N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]cycloheptanecarboxamide is sourced from PubChem (CID 146042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).