N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine

C31H30N2OS — CID 126659561

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine
SMILESCCC1(c2ccc(-c3ccc(-c4onc(C)c4NC(C)c4cc5ccccc5s4)cc3)cc2)CC1
InChIInChI=1S/C31H30N2OS/c1-4-31(17-18-31)26-15-13-23(14-16-26)22-9-11-24(12-10-22)30-29(21(3)33-34-30)32-20(2)28-19-25-7-5-6-8-27(25)35-28/h5-16,19-20,32H,4,17-18H2,1-3H3
InChIKeyCDPHPAMOZZGJSC-UHFFFAOYSA-N
MW478.66 g/mol
LogP9.15
Rot. Bonds7

About N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine

N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine (PubChem CID 126659561) has the molecular formula C31H30N2OS and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine
PubChem CID126659561
Molecular FormulaC31H30N2OS
Molecular Weight478.66 g/mol
Exact Mass478.21
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine
SMILESCCC1(c2ccc(-c3ccc(-c4onc(C)c4NC(C)c4cc5ccccc5s4)cc3)cc2)CC1
InChIInChI=1S/C31H30N2OS/c1-4-31(17-18-31)26-15-13-23(14-16-26)22-9-11-24(12-10-22)30-29(21(3)33-34-30)32-20(2)28-19-25-7-5-6-8-27(25)35-28/h5-16,19-20,32H,4,17-18H2,1-3H3
InChIKeyCDPHPAMOZZGJSC-UHFFFAOYSA-N
XLogP9.15
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine (CID 126659561) is N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine is CCC1(c2ccc(-c3ccc(-c4onc(C)c4NC(C)c4cc5ccccc5s4)cc3)cc2)CC1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine?
The InChIKey is CDPHPAMOZZGJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2OS/c1-4-31(17-18-31)26-15-13-23(14-16-26)22-9-11-24(12-10-22)30-29(21(3)33-34-30)32-20(2)28-19-25-7-5-6-8-27(25)35-28/h5-16,19-20,32H,4,17-18H2,1-3H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine?
N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine has a molecular weight of 478.66 g/mol, XLogP of 9.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-5-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-amine is sourced from PubChem (CID 126659561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).