(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone

C13H22N4O2S — CID 95353960

IUPAC(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCN(C[C@@H](O)CC)CC1
InChIInChI=1S/C13H22N4O2S/c1-3-10(18)9-16-5-7-17(8-6-16)13(19)12-11(4-2)14-15-20-12/h10,18H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyRIYYVMQPQGCRPC-JTQLQIEISA-N
MW298.41 g/mol
LogP0.63
Rot. Bonds5

About (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (PubChem CID 95353960) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
PubChem CID95353960
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCN(C[C@@H](O)CC)CC1
InChIInChI=1S/C13H22N4O2S/c1-3-10(18)9-16-5-7-17(8-6-16)13(19)12-11(4-2)14-15-20-12/h10,18H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyRIYYVMQPQGCRPC-JTQLQIEISA-N
XLogP0.63
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
[4-[2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone;hydrochloride
CID 71783165
3-[4-(4-propylthiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 65206219
(4-ethylthiadiazol-5-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 65205038
1-(4-ethylthiadiazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 65205242
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 106837062
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
(4-ethylthiadiazol-5-yl)-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500686
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94083096

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (CID 95353960) is (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone is CCc1nnsc1C(=O)N1CCN(C[C@@H](O)CC)CC1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The InChIKey is RIYYVMQPQGCRPC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-10(18)9-16-5-7-17(8-6-16)13(19)12-11(4-2)14-15-20-12/h10,18H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone has a molecular weight of 298.41 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95353960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).