N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide

C28H27N5O2 — CID 68953216

IUPACN-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1n[nH]c2ccccc12)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H27N5O2/c34-27(14-13-26-24-11-4-5-12-25(24)30-31-26)29-23-10-6-9-22(19-23)28(35)33-17-15-32(16-18-33)20-21-7-2-1-3-8-21/h1-14,19H,15-18,20H2,(H,29,34)(H,30,31)
InChIKeyLNRDAZWJQZRGTJ-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.17
Rot. Bonds6

About N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide

N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide (PubChem CID 68953216) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide
PubChem CID68953216
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1n[nH]c2ccccc12)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H27N5O2/c34-27(14-13-26-24-11-4-5-12-25(24)30-31-26)29-23-10-6-9-22(19-23)28(35)33-17-15-32(16-18-33)20-21-7-2-1-3-8-21/h1-14,19H,15-18,20H2,(H,29,34)(H,30,31)
InChIKeyLNRDAZWJQZRGTJ-UHFFFAOYSA-N
XLogP4.17
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-6-yl)-3-(1H-indazol-3-yl)prop-2-enamide
CID 69239970
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 26157792
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(E)-3-(1H-indazol-3-yl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 11304749
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
[5-(benzylamino)-3-pyridinyl]-(4-benzylpiperazin-1-yl)methanone
CID 109231814
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
(4-benzylpiperazin-1-yl)-[5-(cyclopropylamino)-3-pyridinyl]methanone
CID 109223799

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide?
The IUPAC name of N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide (CID 68953216) is N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide?
The canonical SMILES for N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide is O=C(C=Cc1n[nH]c2ccccc12)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide?
The InChIKey is LNRDAZWJQZRGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c34-27(14-13-26-24-11-4-5-12-25(24)30-31-26)29-23-10-6-9-22(19-23)28(35)33-17-15-32(16-18-33)20-21-7-2-1-3-8-21/h1-14,19H,15-18,20H2,(H,29,34)(H,30,31).
What are the key properties of N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide?
N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide has a molecular weight of 465.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide is sourced from PubChem (CID 68953216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).