formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine

C19H30N6O2S — CID 154912941

IUPACformic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
SMILESO=CO.c1n[nH]c(CN2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)n1
InChIInChI=1S/C18H28N6S.CH2O2/c1-2-4-22(5-3-1)11-16-10-17(25-14-16)12-23-6-8-24(9-7-23)13-18-19-15-20-21-18;2-1-3/h10,14-15H,1-9,11-13H2,(H,19,20,21);1H,(H,2,3)
InChIKeyRSIRGEJANDUFPF-UHFFFAOYSA-N
MW406.56 g/mol
LogP1.87
Rot. Bonds6

About formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine

formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine (PubChem CID 154912941) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine.

Molecular Properties

Compound Nameformic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
PubChem CID154912941
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Nameformic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
SMILESO=CO.c1n[nH]c(CN2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)n1
InChIInChI=1S/C18H28N6S.CH2O2/c1-2-4-22(5-3-1)11-16-10-17(25-14-16)12-23-6-8-24(9-7-23)13-18-19-15-20-21-18;2-1-3/h10,14-15H,1-9,11-13H2,(H,19,20,21);1H,(H,2,3)
InChIKeyRSIRGEJANDUFPF-UHFFFAOYSA-N
XLogP1.87
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;5-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 154908867
1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 131896536
2-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979334
formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 154918807
(3R)-4-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]morpholine-3-carboxylic acid
CID 91840101
1-methyl-4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]piperidine
CID 56901814
1-methyl-5-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 131905950
N-[[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 70708646
N,N-dimethyl-1-[1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]ethanamine
CID 70711258
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640
(2R)-1-methyl-2-phenyl-4-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine
CID 124752129
1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
CID 124907982

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The IUPAC name of formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine (CID 154912941) is formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine.
What is the SMILES notation for formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The canonical SMILES for formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine is O=CO.c1n[nH]c(CN2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)n1.
What is the InChIKey of formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The InChIKey is RSIRGEJANDUFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S.CH2O2/c1-2-4-22(5-3-1)11-16-10-17(25-14-16)12-23-6-8-24(9-7-23)13-18-19-15-20-21-18;2-1-3/h10,14-15H,1-9,11-13H2,(H,19,20,21);1H,(H,2,3).
What are the key properties of formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine has a molecular weight of 406.56 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine is sourced from PubChem (CID 154912941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).