N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C22H24N6O2S2 — CID 143665889

IUPACN-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCNCCN(C)c1ccncc1NC(=O)c1csc(N2Cc3ccc(SC)cc3C2=O)n1
InChIInChI=1S/C22H24N6O2S2/c1-23-8-9-27(2)19-6-7-24-11-17(19)25-20(29)18-13-32-22(26-18)28-12-14-4-5-15(31-3)10-16(14)21(28)30/h4-7,10-11,13,23H,8-9,12H2,1-3H3,(H,25,29)
InChIKeyRKRZDFAPARLCPX-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.33
Rot. Bonds8

About N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 143665889) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID143665889
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC NameN-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCNCCN(C)c1ccncc1NC(=O)c1csc(N2Cc3ccc(SC)cc3C2=O)n1
InChIInChI=1S/C22H24N6O2S2/c1-23-8-9-27(2)19-6-7-24-11-17(19)25-20(29)18-13-32-22(26-18)28-12-14-4-5-15(31-3)10-16(14)21(28)30/h4-7,10-11,13,23H,8-9,12H2,1-3H3,(H,25,29)
InChIKeyRKRZDFAPARLCPX-UHFFFAOYSA-N
XLogP3.33
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 143665889) is N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is CNCCN(C)c1ccncc1NC(=O)c1csc(N2Cc3ccc(SC)cc3C2=O)n1.
What is the InChIKey of N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RKRZDFAPARLCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-23-8-9-27(2)19-6-7-24-11-17(19)25-20(29)18-13-32-22(26-18)28-12-14-4-5-15(31-3)10-16(14)21(28)30/h4-7,10-11,13,23H,8-9,12H2,1-3H3,(H,25,29).
What are the key properties of N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).