N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C24H31N5O2S2 — CID 118418559

IUPACN-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)(C)c1cnc(CSc2cnc(N(Cc3ccc(N)cc3)C(=O)C3CCNCC3)s2)o1
InChIInChI=1S/C24H31N5O2S2/c1-24(2,3)19-12-27-20(31-19)15-32-21-13-28-23(33-21)29(14-16-4-6-18(25)7-5-16)22(30)17-8-10-26-11-9-17/h4-7,12-13,17,26H,8-11,14-15,25H2,1-3H3
InChIKeyXRYDXJCCGHJAJW-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.84
Rot. Bonds7

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

N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 118418559) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID118418559
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC NameN-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)(C)c1cnc(CSc2cnc(N(Cc3ccc(N)cc3)C(=O)C3CCNCC3)s2)o1
InChIInChI=1S/C24H31N5O2S2/c1-24(2,3)19-12-27-20(31-19)15-32-21-13-28-23(33-21)29(14-16-4-6-18(25)7-5-16)22(30)17-8-10-26-11-9-17/h4-7,12-13,17,26H,8-11,14-15,25H2,1-3H3
InChIKeyXRYDXJCCGHJAJW-UHFFFAOYSA-N
XLogP4.84
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 118418559) is N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC(C)(C)c1cnc(CSc2cnc(N(Cc3ccc(N)cc3)C(=O)C3CCNCC3)s2)o1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is XRYDXJCCGHJAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-24(2,3)19-12-27-20(31-19)15-32-21-13-28-23(33-21)29(14-16-4-6-18(25)7-5-16)22(30)17-8-10-26-11-9-17/h4-7,12-13,17,26H,8-11,14-15,25H2,1-3H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 485.68 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 118418559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).