2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone

C19H27N5O — CID 94821961

IUPAC2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
SMILESCC1CCN(C[C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C19H27N5O/c1-14-6-9-23(10-7-14)12-15-3-2-8-24(13-15)19(25)16-4-5-17-18(11-16)21-22-20-17/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyRLWZQXCYBHWDJX-HNNXBMFYSA-N
MW341.46 g/mol
LogP2.54
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 94821961) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID94821961
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
SMILESCC1CCN(C[C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C19H27N5O/c1-14-6-9-23(10-7-14)12-15-3-2-8-24(13-15)19(25)16-4-5-17-18(11-16)21-22-20-17/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyRLWZQXCYBHWDJX-HNNXBMFYSA-N
XLogP2.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 52523347
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 124940852
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 124740786
2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110115037
2H-benzotriazol-5-yl-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110102495
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 47088517

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone (CID 94821961) is 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone is CC1CCN(C[C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is RLWZQXCYBHWDJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-6-9-23(10-7-14)12-15-3-2-8-24(13-15)19(25)16-4-5-17-18(11-16)21-22-20-17/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 94821961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).