[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C21H27ClN4O2 — CID 154821040

IUPAC[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCN(C)CC1[C@H]2CN(C(=O)C3CCN(c4nc5ccc(Cl)cc5o4)CC3)C[C@@H]12
InChIInChI=1S/C21H27ClN4O2/c1-24(2)10-15-16-11-26(12-17(15)16)20(27)13-5-7-25(8-6-13)21-23-18-4-3-14(22)9-19(18)28-21/h3-4,9,13,15-17H,5-8,10-12H2,1-2H3/t15?,16-,17+
InChIKeyDTVRCAMOHZNYHF-ALOPSCKCSA-N
MW402.93 g/mol
LogP2.96
Rot. Bonds4

About [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 154821040) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID154821040
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCN(C)CC1[C@H]2CN(C(=O)C3CCN(c4nc5ccc(Cl)cc5o4)CC3)C[C@@H]12
InChIInChI=1S/C21H27ClN4O2/c1-24(2)10-15-16-11-26(12-17(15)16)20(27)13-5-7-25(8-6-13)21-23-18-4-3-14(22)9-19(18)28-21/h3-4,9,13,15-17H,5-8,10-12H2,1-2H3/t15?,16-,17+
InChIKeyDTVRCAMOHZNYHF-ALOPSCKCSA-N
XLogP2.96
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone with MolForge

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Related Compounds

[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 154565639
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 155506098
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
CID 154818181
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172903728
N-(2-acetamidoethyl)-1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 154570414
4-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,3-dimethylpiperazin-2-one
CID 154819248
1-(6-chloro-1,3-benzoxazol-2-yl)-N-[(2,2-difluorocyclopropyl)methyl]piperidine-4-carboxamide
CID 155500343
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 154569216
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 154822947

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 154821040) is [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CN(C)CC1[C@H]2CN(C(=O)C3CCN(c4nc5ccc(Cl)cc5o4)CC3)C[C@@H]12.
What is the InChIKey of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is DTVRCAMOHZNYHF-ALOPSCKCSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-24(2)10-15-16-11-26(12-17(15)16)20(27)13-5-7-25(8-6-13)21-23-18-4-3-14(22)9-19(18)28-21/h3-4,9,13,15-17H,5-8,10-12H2,1-2H3/t15?,16-,17+.
What are the key properties of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 402.93 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 154821040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).