[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C16H27N5OS — CID 97039596

IUPAC[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1
InChIInChI=1S/C16H27N5OS/c1-12-10-19(3)8-9-21(12)11-14-4-6-20(7-5-14)16(22)15-13(2)17-18-23-15/h12,14H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyNVICHEXYXGHPQB-LBPRGKRZSA-N
MW337.49 g/mol
LogP1.33
Rot. Bonds3

About [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 97039596) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID97039596
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1
InChIInChI=1S/C16H27N5OS/c1-12-10-19(3)8-9-21(12)11-14-4-6-20(7-5-14)16(22)15-13(2)17-18-23-15/h12,14H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyNVICHEXYXGHPQB-LBPRGKRZSA-N
XLogP1.33
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 97039596) is [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1.
What is the InChIKey of [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is NVICHEXYXGHPQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-12-10-19(3)8-9-21(12)11-14-4-6-20(7-5-14)16(22)15-13(2)17-18-23-15/h12,14H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 337.49 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 97039596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).