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

C18H31N5O5S — CID 71784736

IUPAC[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
SMILESCc1nnsc1C(=O)N1CCC(CN2CCN(C)CC2C)CC1.O=CO.O=CO
InChIInChI=1S/C16H27N5OS.2CH2O2/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;2*2-1-3/h12,14H,4-11H2,1-3H3;2*1H,(H,2,3)
InChIKeyMMTKKJOHTDFRPW-UHFFFAOYSA-N
MW429.54 g/mol
LogP0.74
Rot. Bonds3

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

[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid (PubChem CID 71784736) has the molecular formula C18H31N5O5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
PubChem CID71784736
Molecular FormulaC18H31N5O5S
Molecular Weight429.54 g/mol
Exact Mass429.20
IUPAC Name[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
SMILESCc1nnsc1C(=O)N1CCC(CN2CCN(C)CC2C)CC1.O=CO.O=CO
InChIInChI=1S/C16H27N5OS.2CH2O2/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;2*2-1-3/h12,14H,4-11H2,1-3H3;2*1H,(H,2,3)
InChIKeyMMTKKJOHTDFRPW-UHFFFAOYSA-N
XLogP0.74
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-{[(S)-2-methyl-4-methyl-1-piperazinyl]methyl}-1-piperidyl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 97039596
1-Ethyl-4-(3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}propanoyl)piperazine
CID 31015603
[4-[(2,4-Dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 71784737
Ethyl 4-[[4-[(4-methylthiadiazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 24098249
[1-({4-[(4-Methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-morpholinyl}acetyl)-4-piperidinyl]methanol
CID 56889477
[3-[(Dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
CID 71786009
(3-(((2-Hydroxyethyl)(methyl)amino)methyl)morpholino)(4-methyl-1,2,3-thiadiazol-5-yl)methanone formate
CID 71786011
1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(3S)-4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]ethanone
CID 95862421
1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(3R)-4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]ethanone
CID 95862422
[4-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 98783338
[4-(3-Methylpiperidin-1-yl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 168044849
formic acid;[(3S,4R)-4-hydroxy-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171709176

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The IUPAC name of [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid (CID 71784736) is [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid.
What is the SMILES notation for [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The canonical SMILES for [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid is Cc1nnsc1C(=O)N1CCC(CN2CCN(C)CC2C)CC1.O=CO.O=CO.
What is the InChIKey of [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The InChIKey is MMTKKJOHTDFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS.2CH2O2/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;2*2-1-3/h12,14H,4-11H2,1-3H3;2*1H,(H,2,3).
What are the key properties of [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid has a molecular weight of 429.54 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid is sourced from PubChem (CID 71784736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).