N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide

C27H29N5O3S — CID 147824626

IUPACN-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1sc(N2CCCCC2)nc1CC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O
InChIInChI=1S/C27H29N5O3S/c1-2-23(34)30-25-19(29-26(36-25)31-11-4-3-5-12-31)15-22(33)18-8-7-17-13-21-24(35)28-16-27(9-6-10-27)32(21)20(17)14-18/h2,7-8,13-14H,1,3-6,9-12,15-16H2,(H,28,35)(H,30,34)
InChIKeyHPWZMADYQQZGLA-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.26
Rot. Bonds6

About N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide

N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 147824626) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID147824626
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1sc(N2CCCCC2)nc1CC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O
InChIInChI=1S/C27H29N5O3S/c1-2-23(34)30-25-19(29-26(36-25)31-11-4-3-5-12-31)15-22(33)18-8-7-17-13-21-24(35)28-16-27(9-6-10-27)32(21)20(17)14-18/h2,7-8,13-14H,1,3-6,9-12,15-16H2,(H,28,35)(H,30,34)
InChIKeyHPWZMADYQQZGLA-UHFFFAOYSA-N
XLogP4.26
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]oxolan-3-yl]prop-2-enamide
CID 158455782
7-[2-(2-aminocyclopentyl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 157187864
ethane;2-methylheptane;1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxylic acid
CID 144715018
N-[2-[2-oxo-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)ethyl]cyclopentyl]prop-2-enamide
CID 158060020
9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
CID 118603760
1-isoquinolin-7-yl-3-piperidin-1-ylpropan-1-one
CID 58514088
8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 161324832
8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 146828661
8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 147792817
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
N-(4-acetylphenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46391077

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide (CID 147824626) is N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide is C=CC(=O)Nc1sc(N2CCCCC2)nc1CC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O.
What is the InChIKey of N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is HPWZMADYQQZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-2-23(34)30-25-19(29-26(36-25)31-11-4-3-5-12-31)15-22(33)18-8-7-17-13-21-24(35)28-16-27(9-6-10-27)32(21)20(17)14-18/h2,7-8,13-14H,1,3-6,9-12,15-16H2,(H,28,35)(H,30,34).
What are the key properties of N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide?
N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 503.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 147824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).