N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

C22H28N6O2S2 — CID 137333886

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
InChIKeyDKEUNWBAWCANFH-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.12
Rot. Bonds6

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 137333886) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID137333886
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
InChIKeyDKEUNWBAWCANFH-UHFFFAOYSA-N
XLogP4.12
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CID 137333886) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is CN1CCN(c2cc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is DKEUNWBAWCANFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 137333886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).