N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C24H24N6O3S — CID 143666132

IUPACN-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C[C@H]1CN(c2ccncc2NC(=O)c2csc(N3Cc4ccc(OC)cc4C3=O)n2)CCN1
InChIInChI=1S/C24H24N6O3S/c1-3-16-13-29(9-8-26-16)21-6-7-25-11-19(21)27-22(31)20-14-34-24(28-20)30-12-15-4-5-17(33-2)10-18(15)23(30)32/h3-7,10-11,14,16,26H,1,8-9,12-13H2,2H3,(H,27,31)/t16-/m0/s1
InChIKeyLLNROOSVVXFLHA-INIZCTEOSA-N
MW476.56 g/mol
LogP2.92
Rot. Bonds6

About N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 143666132) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID143666132
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC NameN-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C[C@H]1CN(c2ccncc2NC(=O)c2csc(N3Cc4ccc(OC)cc4C3=O)n2)CCN1
InChIInChI=1S/C24H24N6O3S/c1-3-16-13-29(9-8-26-16)21-6-7-25-11-19(21)27-22(31)20-14-34-24(28-20)30-12-15-4-5-17(33-2)10-18(15)23(30)32/h3-7,10-11,14,16,26H,1,8-9,12-13H2,2H3,(H,27,31)/t16-/m0/s1
InChIKeyLLNROOSVVXFLHA-INIZCTEOSA-N
XLogP2.92
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 143666132) is N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is C=C[C@H]1CN(c2ccncc2NC(=O)c2csc(N3Cc4ccc(OC)cc4C3=O)n2)CCN1.
What is the InChIKey of N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LLNROOSVVXFLHA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-3-16-13-29(9-8-26-16)21-6-7-25-11-19(21)27-22(31)20-14-34-24(28-20)30-12-15-4-5-17(33-2)10-18(15)23(30)32/h3-7,10-11,14,16,26H,1,8-9,12-13H2,2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143666132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).