2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine

C27H29N3O2S — CID 24805330

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccsc2C2=N[C@@H](Cc3ccccc3)CO2)=N1
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)23-17-32-25(30-23)20-11-7-8-12-21(20)29-22-13-14-33-24(22)26-28-19(16-31-26)15-18-9-5-4-6-10-18/h4-14,19,23,29H,15-17H2,1-3H3/t19-,23+/m0/s1
InChIKeyHMTPRKRUNYXRRN-WMZHIEFXSA-N
MW459.62 g/mol
LogP6.07
Rot. Bonds6

About 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine (PubChem CID 24805330) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine
PubChem CID24805330
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccsc2C2=N[C@@H](Cc3ccccc3)CO2)=N1
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)23-17-32-25(30-23)20-11-7-8-12-21(20)29-22-13-14-33-24(22)26-28-19(16-31-26)15-18-9-5-4-6-10-18/h4-14,19,23,29H,15-17H2,1-3H3/t19-,23+/m0/s1
InChIKeyHMTPRKRUNYXRRN-WMZHIEFXSA-N
XLogP6.07
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine (CID 24805330) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine.
What is the SMILES notation for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine is CC(C)(C)[C@H]1COC(c2ccccc2Nc2ccsc2C2=N[C@@H](Cc3ccccc3)CO2)=N1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine?
The InChIKey is HMTPRKRUNYXRRN-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-27(2,3)23-17-32-25(30-23)20-11-7-8-12-21(20)29-22-13-14-33-24(22)26-28-19(16-31-26)15-18-9-5-4-6-10-18/h4-14,19,23,29H,15-17H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine has a molecular weight of 459.62 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]thiophen-3-amine is sourced from PubChem (CID 24805330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).