N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide

C19H30N4O2S — CID 1401947

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)C1
InChIInChI=1S/C19H30N4O2S/c1-13-10-14(2)12-23(11-13)17(25)9-8-16(24)20-19-22-21-18(26-19)15-6-4-3-5-7-15/h13-15H,3-12H2,1-2H3,(H,20,22,24)/t13-,14+
InChIKeyPFRRGZAHSQZXRC-OKILXGFUSA-N
MW378.54 g/mol
LogP3.81
Rot. Bonds5

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 1401947) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide
PubChem CID1401947
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)C1
InChIInChI=1S/C19H30N4O2S/c1-13-10-14(2)12-23(11-13)17(25)9-8-16(24)20-19-22-21-18(26-19)15-6-4-3-5-7-15/h13-15H,3-12H2,1-2H3,(H,20,22,24)/t13-,14+
InChIKeyPFRRGZAHSQZXRC-OKILXGFUSA-N
XLogP3.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide (CID 1401947) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide is C[C@@H]1C[C@H](C)CN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)C1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide?
The InChIKey is PFRRGZAHSQZXRC-OKILXGFUSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-13-10-14(2)12-23(11-13)17(25)9-8-16(24)20-19-22-21-18(26-19)15-6-4-3-5-7-15/h13-15H,3-12H2,1-2H3,(H,20,22,24)/t13-,14+.
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 378.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 1401947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).