(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine

C13H19N5 — CID 99962032

IUPAC(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
SMILESc1cn(C[C@H]2CCCN(Cc3cnc[nH]3)C2)cn1
InChIInChI=1S/C13H19N5/c1-2-12(8-18-5-3-14-11-18)7-17(4-1)9-13-6-15-10-16-13/h3,5-6,10-12H,1-2,4,7-9H2,(H,15,16)/t12-/m0/s1
InChIKeyGQOIXIXHFLESDJ-LBPRGKRZSA-N
MW245.33 g/mol
LogP1.52
Rot. Bonds4

About (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine

(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine (PubChem CID 99962032) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
PubChem CID99962032
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
SMILESc1cn(C[C@H]2CCCN(Cc3cnc[nH]3)C2)cn1
InChIInChI=1S/C13H19N5/c1-2-12(8-18-5-3-14-11-18)7-17(4-1)9-13-6-15-10-16-13/h3,5-6,10-12H,1-2,4,7-9H2,(H,15,16)/t12-/m0/s1
InChIKeyGQOIXIXHFLESDJ-LBPRGKRZSA-N
XLogP1.52
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 95717145
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97201816
2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95716157
1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
CID 71447015
5-[[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99932937
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 45249520
3-[2-(3-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 45188344
1-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 174338495
1-(cyclooctylmethyl)imidazole
CID 20550238
(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
CID 95711329
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 99959538

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine?
The IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine (CID 99962032) is (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine.
What is the SMILES notation for (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine?
The canonical SMILES for (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine is c1cn(C[C@H]2CCCN(Cc3cnc[nH]3)C2)cn1.
What is the InChIKey of (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine?
The InChIKey is GQOIXIXHFLESDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N5/c1-2-12(8-18-5-3-14-11-18)7-17(4-1)9-13-6-15-10-16-13/h3,5-6,10-12H,1-2,4,7-9H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine?
(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine has a molecular weight of 245.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine is sourced from PubChem (CID 99962032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).