(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol

C18H26N4O2S — CID 56888390

IUPAC(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCC1CCN([C@H]2CN(Cc3ccc(-c4ccn[nH]4)s3)C[C@@H]2O)CC1
InChIInChI=1S/C18H26N4O2S/c23-12-13-4-7-22(8-5-13)16-10-21(11-17(16)24)9-14-1-2-18(25-14)15-3-6-19-20-15/h1-3,6,13,16-17,23-24H,4-5,7-12H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyWIIPEPIOOOMKKK-IRXDYDNUSA-N
MW362.50 g/mol
LogP1.39
Rot. Bonds5

About (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol

(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 56888390) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID56888390
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCC1CCN([C@H]2CN(Cc3ccc(-c4ccn[nH]4)s3)C[C@@H]2O)CC1
InChIInChI=1S/C18H26N4O2S/c23-12-13-4-7-22(8-5-13)16-10-21(11-17(16)24)9-14-1-2-18(25-14)15-3-6-19-20-15/h1-3,6,13,16-17,23-24H,4-5,7-12H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyWIIPEPIOOOMKKK-IRXDYDNUSA-N
XLogP1.39
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45230966
2-[{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}(3-thienylmethyl)amino]butan-1-ol
CID 46993181
4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-ol
CID 56755407
4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4-azepanol
CID 56901903
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45190301
2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45232160
(3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-ol
CID 50949253
N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 77094196
[(3S,5S)-5-(morpholin-4-ylmethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]methanol
CID 164629593
2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 28465245
2-[(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 28465247
2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 28634855

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol (CID 56888390) is (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol is OCC1CCN([C@H]2CN(Cc3ccc(-c4ccn[nH]4)s3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is WIIPEPIOOOMKKK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N4O2S/c23-12-13-4-7-22(8-5-13)16-10-21(11-17(16)24)9-14-1-2-18(25-14)15-3-6-19-20-15/h1-3,6,13,16-17,23-24H,4-5,7-12H2,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 362.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 56888390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).