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

C20H30N4O2S2 — CID 91110857

IUPACN-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2nc(SCc3ncc(C(C)(C)C)o3)cs2)CC1
InChIInChI=1S/C20H30N4O2S2/c1-13(2)24-8-6-14(7-9-24)18(25)23-19-22-17(12-28-19)27-11-16-21-10-15(26-16)20(3,4)5/h10,12-14H,6-9,11H2,1-5H3,(H,22,23,25)
InChIKeyXEMFZGXRTQSFEN-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.78
Rot. Bonds6

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

N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 91110857) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID91110857
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC NameN-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2nc(SCc3ncc(C(C)(C)C)o3)cs2)CC1
InChIInChI=1S/C20H30N4O2S2/c1-13(2)24-8-6-14(7-9-24)18(25)23-19-22-17(12-28-19)27-11-16-21-10-15(26-16)20(3,4)5/h10,12-14H,6-9,11H2,1-5H3,(H,22,23,25)
InChIKeyXEMFZGXRTQSFEN-UHFFFAOYSA-N
XLogP4.78
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide (CID 91110857) is N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)Nc2nc(SCc3ncc(C(C)(C)C)o3)cs2)CC1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is XEMFZGXRTQSFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-13(2)24-8-6-14(7-9-24)18(25)23-19-22-17(12-28-19)27-11-16-21-10-15(26-16)20(3,4)5/h10,12-14H,6-9,11H2,1-5H3,(H,22,23,25).
What are the key properties of N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide?
N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 422.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 91110857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).