N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide

C21H26N4O3 — CID 172888337

IUPACN-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-19(26)22-16-8-4-3-7-15(16)20(27)24-11-13-25(14-12-24)21-23-17-9-5-6-10-18(17)28-21/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2,(H,22,26)/t15-,16+/m0/s1
InChIKeyZPIPCLZEYAIJEH-JKSUJKDBSA-N
MW382.46 g/mol
LogP2.34
Rot. Bonds4

About N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide

N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide (PubChem CID 172888337) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
PubChem CID172888337
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-19(26)22-16-8-4-3-7-15(16)20(27)24-11-13-25(14-12-24)21-23-17-9-5-6-10-18(17)28-21/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2,(H,22,26)/t15-,16+/m0/s1
InChIKeyZPIPCLZEYAIJEH-JKSUJKDBSA-N
XLogP2.34
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide (CID 172888337) is N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?
The InChIKey is ZPIPCLZEYAIJEH-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-19(26)22-16-8-4-3-7-15(16)20(27)24-11-13-25(14-12-24)21-23-17-9-5-6-10-18(17)28-21/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2,(H,22,26)/t15-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?
N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 172888337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).