1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine

C17H24N4S2 — CID 77086729

IUPAC1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine
SMILESc1cc(-c2ccc(CN3CCN(C4CCSCC4)CC3)s2)[nH]n1
InChIInChI=1S/C17H24N4S2/c1-2-17(16-3-6-18-19-16)23-15(1)13-20-7-9-21(10-8-20)14-4-11-22-12-5-14/h1-3,6,14H,4-5,7-13H2,(H,18,19)
InChIKeyPAEMDWFFVPSGSE-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.15
Rot. Bonds4

About 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine

1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine (PubChem CID 77086729) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine.

Molecular Properties

Compound Name1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine
PubChem CID77086729
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine
SMILESc1cc(-c2ccc(CN3CCN(C4CCSCC4)CC3)s2)[nH]n1
InChIInChI=1S/C17H24N4S2/c1-2-17(16-3-6-18-19-16)23-15(1)13-20-7-9-21(10-8-20)14-4-11-22-12-5-14/h1-3,6,14H,4-5,7-13H2,(H,18,19)
InChIKeyPAEMDWFFVPSGSE-UHFFFAOYSA-N
XLogP3.15
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-ol
CID 56755407
4-[1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azetidin-3-yl]pyridine
CID 131940360
2-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperazin-1-yl]phenol
CID 91767079
1'-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56887580
1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56906495
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95206126
N-[(4R,5S)-5-hydroxy-4-methyl-9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137336138
(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133111971
(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 99934007
N-[(3R,4R)-3-hydroxy-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 70733332
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
1-[2-(5-methylpyrazol-1-yl)ethyl]-4-(thian-4-yl)piperazine
CID 91839725

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine?
The IUPAC name of 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine (CID 77086729) is 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine.
What is the SMILES notation for 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine?
The canonical SMILES for 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine is c1cc(-c2ccc(CN3CCN(C4CCSCC4)CC3)s2)[nH]n1.
What is the InChIKey of 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine?
The InChIKey is PAEMDWFFVPSGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2/c1-2-17(16-3-6-18-19-16)23-15(1)13-20-7-9-21(10-8-20)14-4-11-22-12-5-14/h1-3,6,14H,4-5,7-13H2,(H,18,19).
What are the key properties of 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine?
1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine has a molecular weight of 348.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine is sourced from PubChem (CID 77086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).